[2-(2-chloro-6-methoxyphenyl)-1-propylazepan-3-yl]methanamine

C17H27ClN2O — CID 104818727

IUPAC[2-(2-chloro-6-methoxyphenyl)-1-propylazepan-3-yl]methanamine
SMILESCCCN1CCCCC(CN)C1c1c(Cl)cccc1OC
InChIInChI=1S/C17H27ClN2O/c1-3-10-20-11-5-4-7-13(12-19)17(20)16-14(18)8-6-9-15(16)21-2/h6,8-9,13,17H,3-5,7,10-12,19H2,1-2H3
InChIKeySJUCNEWDTHFAGY-UHFFFAOYSA-N
MW310.87 g/mol
LogP3.86
Rot. Bonds5

About [2-(2-chloro-6-methoxyphenyl)-1-propylazepan-3-yl]methanamine

[2-(2-chloro-6-methoxyphenyl)-1-propylazepan-3-yl]methanamine (PubChem CID 104818727) has the molecular formula C17H27ClN2O and a molecular weight of 310.87 g/mol. Its IUPAC name is [2-(2-chloro-6-methoxyphenyl)-1-propylazepan-3-yl]methanamine.

Molecular Properties

Compound Name[2-(2-chloro-6-methoxyphenyl)-1-propylazepan-3-yl]methanamine
PubChem CID104818727
Molecular FormulaC17H27ClN2O
Molecular Weight310.87 g/mol
Exact Mass310.18
IUPAC Name[2-(2-chloro-6-methoxyphenyl)-1-propylazepan-3-yl]methanamine
SMILESCCCN1CCCCC(CN)C1c1c(Cl)cccc1OC
InChIInChI=1S/C17H27ClN2O/c1-3-10-20-11-5-4-7-13(12-19)17(20)16-14(18)8-6-9-15(16)21-2/h6,8-9,13,17H,3-5,7,10-12,19H2,1-2H3
InChIKeySJUCNEWDTHFAGY-UHFFFAOYSA-N
XLogP3.86
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.87
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[2-(3-cyclopropylphenyl)-1-propylazepan-3-yl]methanamine
CID 79973047
(2R)-2-(2,6-dimethoxyphenyl)-1-propylpyrrolidine
CID 124500725
5-amino-6-(2-chloro-6-methoxyphenyl)-1-propylpiperidin-2-one
CID 104818740
1-[2-(2-chloro-6-methoxyphenyl)-1-ethylpyrrolidin-3-yl]-N-methylmethanamine
CID 104818684
2-(2-methoxyphenyl)-1-propylpiperidine
CID 102544278
N-[[2-(2-chloro-6-methoxyphenyl)-1-methylpiperidin-3-yl]methyl]cyclopropanamine
CID 104818671
2-(2-chloro-6-methoxyphenyl)-1-cyclopropylpyrrolidin-3-amine
CID 113456591
6-amino-7-(2-chloro-6-methoxyphenyl)-1-methylazepan-2-one
CID 104818738
5-amino-6-(2-chloro-6-methoxyphenyl)-1-ethylpiperidin-2-one
CID 104818739
2-(2-chloro-6-methoxyphenyl)cyclopropan-1-amine
CID 104817620
N-[[2-(2-chloro-6-methoxyphenyl)oxan-3-yl]methyl]ethanamine
CID 104819149
[2-(4-cyclopropylphenyl)-1-propylpyrrolidin-3-yl]methanamine
CID 79978121

Frequently Asked Questions

What is the IUPAC name of [2-(2-chloro-6-methoxyphenyl)-1-propylazepan-3-yl]methanamine?
The IUPAC name of [2-(2-chloro-6-methoxyphenyl)-1-propylazepan-3-yl]methanamine (CID 104818727) is [2-(2-chloro-6-methoxyphenyl)-1-propylazepan-3-yl]methanamine.
What is the SMILES notation for [2-(2-chloro-6-methoxyphenyl)-1-propylazepan-3-yl]methanamine?
The canonical SMILES for [2-(2-chloro-6-methoxyphenyl)-1-propylazepan-3-yl]methanamine is CCCN1CCCCC(CN)C1c1c(Cl)cccc1OC.
What is the InChIKey of [2-(2-chloro-6-methoxyphenyl)-1-propylazepan-3-yl]methanamine?
The InChIKey is SJUCNEWDTHFAGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27ClN2O/c1-3-10-20-11-5-4-7-13(12-19)17(20)16-14(18)8-6-9-15(16)21-2/h6,8-9,13,17H,3-5,7,10-12,19H2,1-2H3.
What are the key properties of [2-(2-chloro-6-methoxyphenyl)-1-propylazepan-3-yl]methanamine?
[2-(2-chloro-6-methoxyphenyl)-1-propylazepan-3-yl]methanamine has a molecular weight of 310.87 g/mol, XLogP of 3.86, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-chloro-6-methoxyphenyl)-1-propylazepan-3-yl]methanamine is sourced from PubChem (CID 104818727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).