1-(2-chloro-5-ethoxy-4-propoxyphenyl)-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)methanamine

C18H25ClN4O2 — CID 46996487

IUPAC1-(2-chloro-5-ethoxy-4-propoxyphenyl)-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)methanamine
SMILESCCCOc1cc(Cl)c(CNCc2nnc3n2CCC3)cc1OCC
InChIInChI=1S/C18H25ClN4O2/c1-3-8-25-16-10-14(19)13(9-15(16)24-4-2)11-20-12-18-22-21-17-6-5-7-23(17)18/h9-10,20H,3-8,11-12H2,1-2H3
InChIKeyQZNHPGFMHSDRPF-UHFFFAOYSA-N
MW364.88 g/mol
LogP3.36
Rot. Bonds9

About 1-(2-chloro-5-ethoxy-4-propoxyphenyl)-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)methanamine

1-(2-chloro-5-ethoxy-4-propoxyphenyl)-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)methanamine (PubChem CID 46996487) has the molecular formula C18H25ClN4O2 and a molecular weight of 364.88 g/mol. Its IUPAC name is 1-(2-chloro-5-ethoxy-4-propoxyphenyl)-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)methanamine.

Molecular Properties

Compound Name1-(2-chloro-5-ethoxy-4-propoxyphenyl)-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)methanamine
PubChem CID46996487
Molecular FormulaC18H25ClN4O2
Molecular Weight364.88 g/mol
Exact Mass364.17
IUPAC Name1-(2-chloro-5-ethoxy-4-propoxyphenyl)-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)methanamine
SMILESCCCOc1cc(Cl)c(CNCc2nnc3n2CCC3)cc1OCC
InChIInChI=1S/C18H25ClN4O2/c1-3-8-25-16-10-14(19)13(9-15(16)24-4-2)11-20-12-18-22-21-17-6-5-7-23(17)18/h9-10,20H,3-8,11-12H2,1-2H3
InChIKeyQZNHPGFMHSDRPF-UHFFFAOYSA-N
XLogP3.36
TPSA61.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.88
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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N-[(2-chloro-5-ethoxy-4-propoxyphenyl)methyl]-2,4,4-trimethylpentan-2-amine
CID 66532227
2-[2-[(2-chloro-5-ethoxy-4-propoxyphenyl)methylamino]ethoxy]ethanol
CID 66532270
4-[(2-chloro-5-ethoxy-4-propoxyphenyl)methylamino]-3-ethyl-1H-1,2,4-triazole-5-thione
CID 66541930
1-[3-[(2-chloro-5-methoxy-4-propoxyphenyl)methylamino]propyl]pyrrolidin-2-one
CID 66530925
N-[(2-chloro-4,5-diethoxyphenyl)methyl]cyclooctanamine
CID 66532386
1-(4,5-dimethoxy-2-phenylphenyl)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)methanamine
CID 119110935
2-ethoxy-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)aniline
CID 7177812
N-[(2-chloro-5-methoxy-4-propoxyphenyl)methyl]-1-pyridin-4-ylmethanamine
CID 66530872
N-[(2-chloro-5-ethoxy-4-propoxyphenyl)methyl]-4-morpholin-4-ylaniline
CID 66542122
N-[(2-chloro-5-ethoxy-4-propoxyphenyl)methyl]-2-(2-fluorophenyl)ethanamine
CID 66532191
4-chloro-2-methoxy-5-methyl-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)aniline
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Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-5-ethoxy-4-propoxyphenyl)-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)methanamine?
The IUPAC name of 1-(2-chloro-5-ethoxy-4-propoxyphenyl)-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)methanamine (CID 46996487) is 1-(2-chloro-5-ethoxy-4-propoxyphenyl)-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)methanamine.
What is the SMILES notation for 1-(2-chloro-5-ethoxy-4-propoxyphenyl)-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)methanamine?
The canonical SMILES for 1-(2-chloro-5-ethoxy-4-propoxyphenyl)-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)methanamine is CCCOc1cc(Cl)c(CNCc2nnc3n2CCC3)cc1OCC.
What is the InChIKey of 1-(2-chloro-5-ethoxy-4-propoxyphenyl)-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)methanamine?
The InChIKey is QZNHPGFMHSDRPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25ClN4O2/c1-3-8-25-16-10-14(19)13(9-15(16)24-4-2)11-20-12-18-22-21-17-6-5-7-23(17)18/h9-10,20H,3-8,11-12H2,1-2H3.
What are the key properties of 1-(2-chloro-5-ethoxy-4-propoxyphenyl)-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)methanamine?
1-(2-chloro-5-ethoxy-4-propoxyphenyl)-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)methanamine has a molecular weight of 364.88 g/mol, XLogP of 3.36, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-5-ethoxy-4-propoxyphenyl)-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)methanamine is sourced from PubChem (CID 46996487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).