N-[[(4R)-8-chloro-7-methyl-3,4-dihydro-1H-isochromen-4-yl]methyl]propan-1-amine

C14H20ClNO — CID 163883679

IUPACN-[[(4R)-8-chloro-7-methyl-3,4-dihydro-1H-isochromen-4-yl]methyl]propan-1-amine
SMILESCCCNC[C@@H]1COCc2c1ccc(C)c2Cl
InChIInChI=1S/C14H20ClNO/c1-3-6-16-7-11-8-17-9-13-12(11)5-4-10(2)14(13)15/h4-5,11,16H,3,6-9H2,1-2H3/t11-/m1/s1
InChIKeyPVMOPCNABXGBKR-LLVKDONJSA-N
MW253.77 g/mol
LogP3.26
Rot. Bonds4

About N-[[(4R)-8-chloro-7-methyl-3,4-dihydro-1H-isochromen-4-yl]methyl]propan-1-amine

N-[[(4R)-8-chloro-7-methyl-3,4-dihydro-1H-isochromen-4-yl]methyl]propan-1-amine (PubChem CID 163883679) has the molecular formula C14H20ClNO and a molecular weight of 253.77 g/mol. Its IUPAC name is N-[[(4R)-8-chloro-7-methyl-3,4-dihydro-1H-isochromen-4-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[(4R)-8-chloro-7-methyl-3,4-dihydro-1H-isochromen-4-yl]methyl]propan-1-amine
PubChem CID163883679
Molecular FormulaC14H20ClNO
Molecular Weight253.77 g/mol
Exact Mass253.12
IUPAC NameN-[[(4R)-8-chloro-7-methyl-3,4-dihydro-1H-isochromen-4-yl]methyl]propan-1-amine
SMILESCCCNC[C@@H]1COCc2c1ccc(C)c2Cl
InChIInChI=1S/C14H20ClNO/c1-3-6-16-7-11-8-17-9-13-12(11)5-4-10(2)14(13)15/h4-5,11,16H,3,6-9H2,1-2H3/t11-/m1/s1
InChIKeyPVMOPCNABXGBKR-LLVKDONJSA-N
XLogP3.26
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.77
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(3,4-dihydro-1H-isochromen-4-ylmethyl)-2-methoxyethanamine
CID 107150350
(8-chloro-3,4-dihydro-1H-isochromen-4-yl)methanol
CID 165145782
N-[[2-(2,5-dichlorophenyl)-4-methylcyclohexyl]methyl]propan-1-amine
CID 81032114
N-[[2-(2-chloro-3,4-dimethoxyphenyl)cyclopropyl]methyl]propan-1-amine
CID 63631896
N-[[2-(2,4-dimethylphenyl)oxan-3-yl]methyl]propan-1-amine
CID 79365822
N-[[2-(2,3-dichlorophenyl)cyclohexyl]methyl]propan-1-amine
CID 81026756
7-chloro-3,6-dimethyl-2,3-dihydro-1-benzofuran;ethane
CID 143804356
N-[[4-[(2,6-dichlorophenyl)methyl]morpholin-3-yl]methyl]propan-1-amine
CID 83100086
N-[[2-(4-chloro-2-fluorophenyl)cyclohexyl]methyl]propan-1-amine
CID 81027639
N'-[(4-chloro-3-methylphenyl)methyl]-N-propylpropane-1,3-diamine
CID 113410258
N-(2,3-dihydro-1H-indol-3-ylmethyl)propan-1-amine
CID 80567020
(4S)-4,8-dimethyl-3,4-dihydro-1H-isochromene
CID 134221248

Frequently Asked Questions

What is the IUPAC name of N-[[(4R)-8-chloro-7-methyl-3,4-dihydro-1H-isochromen-4-yl]methyl]propan-1-amine?
The IUPAC name of N-[[(4R)-8-chloro-7-methyl-3,4-dihydro-1H-isochromen-4-yl]methyl]propan-1-amine (CID 163883679) is N-[[(4R)-8-chloro-7-methyl-3,4-dihydro-1H-isochromen-4-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[(4R)-8-chloro-7-methyl-3,4-dihydro-1H-isochromen-4-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[(4R)-8-chloro-7-methyl-3,4-dihydro-1H-isochromen-4-yl]methyl]propan-1-amine is CCCNC[C@@H]1COCc2c1ccc(C)c2Cl.
What is the InChIKey of N-[[(4R)-8-chloro-7-methyl-3,4-dihydro-1H-isochromen-4-yl]methyl]propan-1-amine?
The InChIKey is PVMOPCNABXGBKR-LLVKDONJSA-N. The full InChI is InChI=1S/C14H20ClNO/c1-3-6-16-7-11-8-17-9-13-12(11)5-4-10(2)14(13)15/h4-5,11,16H,3,6-9H2,1-2H3/t11-/m1/s1.
What are the key properties of N-[[(4R)-8-chloro-7-methyl-3,4-dihydro-1H-isochromen-4-yl]methyl]propan-1-amine?
N-[[(4R)-8-chloro-7-methyl-3,4-dihydro-1H-isochromen-4-yl]methyl]propan-1-amine has a molecular weight of 253.77 g/mol, XLogP of 3.26, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(4R)-8-chloro-7-methyl-3,4-dihydro-1H-isochromen-4-yl]methyl]propan-1-amine is sourced from PubChem (CID 163883679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).