N-(1-adamantylmethyl)ethanamine;1,3-dimethylquinolin-4-one;1-ethyladamantane;3-ethyladamantan-1-ol;ethylbenzene;1-ethyl-2-phenoxybenzene;9-methylacridine;9-methylanthracene;3-methyl-1H-indole;3-methyl-1H-quinolin-4-one;pentanoic acid;1-phenylethylbenzene;1-phenylprop-1-enylbenzene;propylbenzene;3-propyl-1H-indole;4-propylpyridine

C180H213N7O6 — CID 160544151

IUPACN-(1-adamantylmethyl)ethanamine;1,3-dimethylquinolin-4-one;1-ethyladamantane;3-ethyladamantan-1-ol;ethylbenzene;1-ethyl-2-phenoxybenzene;9-methylacridine;9-methylanthracene;3-methyl-1H-indole;3-methyl-1H-quinolin-4-one;pentanoic acid;1-phenylethylbenzene;1-phenylprop-1-enylbenzene;propylbenzene;3-propyl-1H-indole;4-propylpyridine
SMILESCC(c1ccccc1)c1ccccc1.CC=C(c1ccccc1)c1ccccc1.CCC12CC3CC(CC(C3)C1)C2.CCC12CC3CC(CC(O)(C3)C1)C2.CCCCC(=O)O.CCCc1c[nH]c2ccccc12.CCCc1ccccc1.CCCc1ccncc1.CCNCC12CC3CC(CC(C3)C1)C2.CCc1ccccc1.CCc1ccccc1Oc1ccccc1.Cc1c2ccccc2cc2ccccc12.Cc1c2ccccc2nc2ccccc12.Cc1c[nH]c2ccccc12.Cc1c[nH]c2ccccc2c1=O.Cc1cn(C)c2ccccc2c1=O
InChIInChI=1S/C15H12.C15H14.C14H11N.C14H14O.C14H14.C13H23N.C12H20O.C12H20.C11H11NO.C11H13N.C10H9NO.C9H9N.C9H12.C8H11N.C8H10.C5H10O2/c1-11-14-8-4-2-6-12(14)10-13-7-3-5-9-15(11)13;1-2-15(13-9-5-3-6-10-13)14-11-7-4-8-12-14;1-10-11-6-2-4-8-13(11)15-14-9-5-3-7-12(10)14;1-2-12-8-6-7-11-14(12)15-13-9-4-3-5-10-13;1-12(13-8-4-2-5-9-13)14-10-6-3-7-11-14;1-2-14-9-13-6-10-3-11(7-13)5-12(4-10)8-13;1-2-11-4-9-3-10(5-11)7-12(13,6-9)8-11;1-2-12-6-9-3-10(7-12)5-11(4-9)8-12;1-8-7-12(2)10-6-4-3-5-9(10)11(8)13;1-2-5-9-8-12-11-7-4-3-6-10(9)11;1-7-6-11-9-5-3-2-4-8(9)10(7)12;1-7-6-10-9-5-3-2-4-8(7)9;1-2-6-9-7-4-3-5-8-9;1-2-3-8-4-6-9-7-5-8;1-2-8-6-4-3-5-7-8;1-2-3-4-5(6)7/h2-10H,1H3;2-12H,1H3;2-9H,1H3;3-11H,2H2,1H3;2-12H,1H3;10-12,14H,2-9H2,1H3;9-10,13H,2-8H2,1H3;9-11H,2-8H2,1H3;3-7H,1-2H3;3-4,6-8,12H,2,5H2,1H3;2-6H,1H3,(H,11,12);2-6,10H,1H3;3-5,7-8H,2,6H2,1H3;4-7H,2-3H2,1H3;3-7H,2H2,1H3;2-4H2,1H3,(H,6,7)
InChIKeyQXERNVOAVKUHOC-UHFFFAOYSA-N
MW2570.73 g/mol
LogP46.63
Rot. Bonds22

About N-(1-adamantylmethyl)ethanamine;1,3-dimethylquinolin-4-one;1-ethyladamantane;3-ethyladamantan-1-ol;ethylbenzene;1-ethyl-2-phenoxybenzene;9-methylacridine;9-methylanthracene;3-methyl-1H-indole;3-methyl-1H-quinolin-4-one;pentanoic acid;1-phenylethylbenzene;1-phenylprop-1-enylbenzene;propylbenzene;3-propyl-1H-indole;4-propylpyridine

N-(1-adamantylmethyl)ethanamine;1,3-dimethylquinolin-4-one;1-ethyladamantane;3-ethyladamantan-1-ol;ethylbenzene;1-ethyl-2-phenoxybenzene;9-methylacridine;9-methylanthracene;3-methyl-1H-indole;3-methyl-1H-quinolin-4-one;pentanoic acid;1-phenylethylbenzene;1-phenylprop-1-enylbenzene;propylbenzene;3-propyl-1H-indole;4-propylpyridine (PubChem CID 160544151) has the molecular formula C180H213N7O6 and a molecular weight of 2570.73 g/mol. Its IUPAC name is N-(1-adamantylmethyl)ethanamine;1,3-dimethylquinolin-4-one;1-ethyladamantane;3-ethyladamantan-1-ol;ethylbenzene;1-ethyl-2-phenoxybenzene;9-methylacridine;9-methylanthracene;3-methyl-1H-indole;3-methyl-1H-quinolin-4-one;pentanoic acid;1-phenylethylbenzene;1-phenylprop-1-enylbenzene;propylbenzene;3-propyl-1H-indole;4-propylpyridine.

Molecular Properties

Compound NameN-(1-adamantylmethyl)ethanamine;1,3-dimethylquinolin-4-one;1-ethyladamantane;3-ethyladamantan-1-ol;ethylbenzene;1-ethyl-2-phenoxybenzene;9-methylacridine;9-methylanthracene;3-methyl-1H-indole;3-methyl-1H-quinolin-4-one;pentanoic acid;1-phenylethylbenzene;1-phenylprop-1-enylbenzene;propylbenzene;3-propyl-1H-indole;4-propylpyridine
PubChem CID160544151
Molecular FormulaC180H213N7O6
Molecular Weight2570.73 g/mol
Exact Mass2568.66
IUPAC NameN-(1-adamantylmethyl)ethanamine;1,3-dimethylquinolin-4-one;1-ethyladamantane;3-ethyladamantan-1-ol;ethylbenzene;1-ethyl-2-phenoxybenzene;9-methylacridine;9-methylanthracene;3-methyl-1H-indole;3-methyl-1H-quinolin-4-one;pentanoic acid;1-phenylethylbenzene;1-phenylprop-1-enylbenzene;propylbenzene;3-propyl-1H-indole;4-propylpyridine
SMILESCC(c1ccccc1)c1ccccc1.CC=C(c1ccccc1)c1ccccc1.CCC12CC3CC(CC(C3)C1)C2.CCC12CC3CC(CC(O)(C3)C1)C2.CCCCC(=O)O.CCCc1c[nH]c2ccccc12.CCCc1ccccc1.CCCc1ccncc1.CCNCC12CC3CC(CC(C3)C1)C2.CCc1ccccc1.CCc1ccccc1Oc1ccccc1.Cc1c2ccccc2cc2ccccc12.Cc1c2ccccc2nc2ccccc12.Cc1c[nH]c2ccccc12.Cc1c[nH]c2ccccc2c1=O.Cc1cn(C)c2ccccc2c1=O
InChIInChI=1S/C15H12.C15H14.C14H11N.C14H14O.C14H14.C13H23N.C12H20O.C12H20.C11H11NO.C11H13N.C10H9NO.C9H9N.C9H12.C8H11N.C8H10.C5H10O2/c1-11-14-8-4-2-6-12(14)10-13-7-3-5-9-15(11)13;1-2-15(13-9-5-3-6-10-13)14-11-7-4-8-12-14;1-10-11-6-2-4-8-13(11)15-14-9-5-3-7-12(10)14;1-2-12-8-6-7-11-14(12)15-13-9-4-3-5-10-13;1-12(13-8-4-2-5-9-13)14-10-6-3-7-11-14;1-2-14-9-13-6-10-3-11(7-13)5-12(4-10)8-13;1-2-11-4-9-3-10(5-11)7-12(13,6-9)8-11;1-2-12-6-9-3-10(7-12)5-11(4-9)8-12;1-8-7-12(2)10-6-4-3-5-9(10)11(8)13;1-2-5-9-8-12-11-7-4-3-6-10(9)11;1-7-6-11-9-5-3-2-4-8(9)10(7)12;1-7-6-10-9-5-3-2-4-8(7)9;1-2-6-9-7-4-3-5-8-9;1-2-3-8-4-6-9-7-5-8;1-2-8-6-4-3-5-7-8;1-2-3-4-5(6)7/h2-10H,1H3;2-12H,1H3;2-9H,1H3;3-11H,2H2,1H3;2-12H,1H3;10-12,14H,2-9H2,1H3;9-10,13H,2-8H2,1H3;9-11H,2-8H2,1H3;3-7H,1-2H3;3-4,6-8,12H,2,5H2,1H3;2-6H,1H3,(H,11,12);2-6,10H,1H3;3-5,7-8H,2,6H2,1H3;4-7H,2-3H2,1H3;3-7H,2H2,1H3;2-4H2,1H3,(H,6,7)
InChIKeyQXERNVOAVKUHOC-UHFFFAOYSA-N
XLogP46.63
TPSA191.01 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds22
Heavy Atoms193
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002570.73
LogP ≤ 546.63
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze N-(1-adamantylmethyl)ethanamine;1,3-dimethylquinolin-4-one;1-ethyladamantane;3-ethyladamantan-1-ol;ethylbenzene;1-ethyl-2-phenoxybenzene;9-methylacridine;9-methylanthracene;3-methyl-1H-indole;3-methyl-1H-quinolin-4-one;pentanoic acid;1-phenylethylbenzene;1-phenylprop-1-enylbenzene;propylbenzene;3-propyl-1H-indole;4-propylpyridine with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N-(1-adamantylmethyl)ethanamine;1,3-dimethylquinolin-4-one;1-ethyladamantane;3-ethyladamantan-1-ol;ethylbenzene;1-ethyl-2-phenoxybenzene;9-methylacridine;9-methylanthracene;3-methyl-1H-indole;3-methyl-1H-quinolin-4-one;pentanoic acid;1-phenylethylbenzene;1-phenylprop-1-enylbenzene;propylbenzene;3-propyl-1H-indole;4-propylpyridine?
The IUPAC name of N-(1-adamantylmethyl)ethanamine;1,3-dimethylquinolin-4-one;1-ethyladamantane;3-ethyladamantan-1-ol;ethylbenzene;1-ethyl-2-phenoxybenzene;9-methylacridine;9-methylanthracene;3-methyl-1H-indole;3-methyl-1H-quinolin-4-one;pentanoic acid;1-phenylethylbenzene;1-phenylprop-1-enylbenzene;propylbenzene;3-propyl-1H-indole;4-propylpyridine (CID 160544151) is N-(1-adamantylmethyl)ethanamine;1,3-dimethylquinolin-4-one;1-ethyladamantane;3-ethyladamantan-1-ol;ethylbenzene;1-ethyl-2-phenoxybenzene;9-methylacridine;9-methylanthracene;3-methyl-1H-indole;3-methyl-1H-quinolin-4-one;pentanoic acid;1-phenylethylbenzene;1-phenylprop-1-enylbenzene;propylbenzene;3-propyl-1H-indole;4-propylpyridine.
What is the SMILES notation for N-(1-adamantylmethyl)ethanamine;1,3-dimethylquinolin-4-one;1-ethyladamantane;3-ethyladamantan-1-ol;ethylbenzene;1-ethyl-2-phenoxybenzene;9-methylacridine;9-methylanthracene;3-methyl-1H-indole;3-methyl-1H-quinolin-4-one;pentanoic acid;1-phenylethylbenzene;1-phenylprop-1-enylbenzene;propylbenzene;3-propyl-1H-indole;4-propylpyridine?
The canonical SMILES for N-(1-adamantylmethyl)ethanamine;1,3-dimethylquinolin-4-one;1-ethyladamantane;3-ethyladamantan-1-ol;ethylbenzene;1-ethyl-2-phenoxybenzene;9-methylacridine;9-methylanthracene;3-methyl-1H-indole;3-methyl-1H-quinolin-4-one;pentanoic acid;1-phenylethylbenzene;1-phenylprop-1-enylbenzene;propylbenzene;3-propyl-1H-indole;4-propylpyridine is CC(c1ccccc1)c1ccccc1.CC=C(c1ccccc1)c1ccccc1.CCC12CC3CC(CC(C3)C1)C2.CCC12CC3CC(CC(O)(C3)C1)C2.CCCCC(=O)O.CCCc1c[nH]c2ccccc12.CCCc1ccccc1.CCCc1ccncc1.CCNCC12CC3CC(CC(C3)C1)C2.CCc1ccccc1.CCc1ccccc1Oc1ccccc1.Cc1c2ccccc2cc2ccccc12.Cc1c2ccccc2nc2ccccc12.Cc1c[nH]c2ccccc12.Cc1c[nH]c2ccccc2c1=O.Cc1cn(C)c2ccccc2c1=O.
What is the InChIKey of N-(1-adamantylmethyl)ethanamine;1,3-dimethylquinolin-4-one;1-ethyladamantane;3-ethyladamantan-1-ol;ethylbenzene;1-ethyl-2-phenoxybenzene;9-methylacridine;9-methylanthracene;3-methyl-1H-indole;3-methyl-1H-quinolin-4-one;pentanoic acid;1-phenylethylbenzene;1-phenylprop-1-enylbenzene;propylbenzene;3-propyl-1H-indole;4-propylpyridine?
The InChIKey is QXERNVOAVKUHOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12.C15H14.C14H11N.C14H14O.C14H14.C13H23N.C12H20O.C12H20.C11H11NO.C11H13N.C10H9NO.C9H9N.C9H12.C8H11N.C8H10.C5H10O2/c1-11-14-8-4-2-6-12(14)10-13-7-3-5-9-15(11)13;1-2-15(13-9-5-3-6-10-13)14-11-7-4-8-12-14;1-10-11-6-2-4-8-13(11)15-14-9-5-3-7-12(10)14;1-2-12-8-6-7-11-14(12)15-13-9-4-3-5-10-13;1-12(13-8-4-2-5-9-13)14-10-6-3-7-11-14;1-2-14-9-13-6-10-3-11(7-13)5-12(4-10)8-13;1-2-11-4-9-3-10(5-11)7-12(13,6-9)8-11;1-2-12-6-9-3-10(7-12)5-11(4-9)8-12;1-8-7-12(2)10-6-4-3-5-9(10)11(8)13;1-2-5-9-8-12-11-7-4-3-6-10(9)11;1-7-6-11-9-5-3-2-4-8(9)10(7)12;1-7-6-10-9-5-3-2-4-8(7)9;1-2-6-9-7-4-3-5-8-9;1-2-3-8-4-6-9-7-5-8;1-2-8-6-4-3-5-7-8;1-2-3-4-5(6)7/h2-10H,1H3;2-12H,1H3;2-9H,1H3;3-11H,2H2,1H3;2-12H,1H3;10-12,14H,2-9H2,1H3;9-10,13H,2-8H2,1H3;9-11H,2-8H2,1H3;3-7H,1-2H3;3-4,6-8,12H,2,5H2,1H3;2-6H,1H3,(H,11,12);2-6,10H,1H3;3-5,7-8H,2,6H2,1H3;4-7H,2-3H2,1H3;3-7H,2H2,1H3;2-4H2,1H3,(H,6,7).
What are the key properties of N-(1-adamantylmethyl)ethanamine;1,3-dimethylquinolin-4-one;1-ethyladamantane;3-ethyladamantan-1-ol;ethylbenzene;1-ethyl-2-phenoxybenzene;9-methylacridine;9-methylanthracene;3-methyl-1H-indole;3-methyl-1H-quinolin-4-one;pentanoic acid;1-phenylethylbenzene;1-phenylprop-1-enylbenzene;propylbenzene;3-propyl-1H-indole;4-propylpyridine?
N-(1-adamantylmethyl)ethanamine;1,3-dimethylquinolin-4-one;1-ethyladamantane;3-ethyladamantan-1-ol;ethylbenzene;1-ethyl-2-phenoxybenzene;9-methylacridine;9-methylanthracene;3-methyl-1H-indole;3-methyl-1H-quinolin-4-one;pentanoic acid;1-phenylethylbenzene;1-phenylprop-1-enylbenzene;propylbenzene;3-propyl-1H-indole;4-propylpyridine has a molecular weight of 2570.73 g/mol, XLogP of 46.63, 22 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantylmethyl)ethanamine;1,3-dimethylquinolin-4-one;1-ethyladamantane;3-ethyladamantan-1-ol;ethylbenzene;1-ethyl-2-phenoxybenzene;9-methylacridine;9-methylanthracene;3-methyl-1H-indole;3-methyl-1H-quinolin-4-one;pentanoic acid;1-phenylethylbenzene;1-phenylprop-1-enylbenzene;propylbenzene;3-propyl-1H-indole;4-propylpyridine is sourced from PubChem (CID 160544151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).