2-[2-(azepan-1-ylmethyl)-4-methoxyphenyl]ethanamine

C16H26N2O — CID 170868855

IUPAC2-[2-(azepan-1-ylmethyl)-4-methoxyphenyl]ethanamine
SMILESCOc1ccc(CCN)c(CN2CCCCCC2)c1
InChIInChI=1S/C16H26N2O/c1-19-16-7-6-14(8-9-17)15(12-16)13-18-10-4-2-3-5-11-18/h6-7,12H,2-5,8-11,13,17H2,1H3
InChIKeyHQFMHYQYCOQWJI-UHFFFAOYSA-N
MW262.40 g/mol
LogP2.57
Rot. Bonds5

About 2-[2-(azepan-1-ylmethyl)-4-methoxyphenyl]ethanamine

2-[2-(azepan-1-ylmethyl)-4-methoxyphenyl]ethanamine (PubChem CID 170868855) has the molecular formula C16H26N2O and a molecular weight of 262.40 g/mol. Its IUPAC name is 2-[2-(azepan-1-ylmethyl)-4-methoxyphenyl]ethanamine.

Molecular Properties

Compound Name2-[2-(azepan-1-ylmethyl)-4-methoxyphenyl]ethanamine
PubChem CID170868855
Molecular FormulaC16H26N2O
Molecular Weight262.40 g/mol
Exact Mass262.20
IUPAC Name2-[2-(azepan-1-ylmethyl)-4-methoxyphenyl]ethanamine
SMILESCOc1ccc(CCN)c(CN2CCCCCC2)c1
InChIInChI=1S/C16H26N2O/c1-19-16-7-6-14(8-9-17)15(12-16)13-18-10-4-2-3-5-11-18/h6-7,12H,2-5,8-11,13,17H2,1H3
InChIKeyHQFMHYQYCOQWJI-UHFFFAOYSA-N
XLogP2.57
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.40
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(2-fluoro-5-methoxyphenyl)methyl]piperidine
CID 22372485
1-[(2-bromo-4-methoxyphenyl)methyl]pyrrolidine
CID 117220863
[2-(azepan-1-ylmethyl)-4-methoxyphenyl]boronic acid
CID 65323323
bis((Z)-but-2-enedioic acid);1-[[4-methoxy-2-(piperidin-1-ylmethyl)phenyl]methyl]piperidine
CID 86737178
3-[4-[(2-fluoro-4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]propan-1-amine
CID 102876137
1-[4-methoxy-2-(piperidin-1-ylmethyl)phenyl]ethanone
CID 58236539
1-[[2-(azepan-1-ylmethyl)-4-methoxyphenyl]methyl]-2-phenylhydrazine
CID 169386122
2-[2-(2-aminoethyl)-4-methoxyphenyl]acetic acid
CID 168876495
1-[2-(5-methoxy-2-methylphenyl)ethyl]piperidine
CID 175842884
2-(2-bromo-5-methoxyphenyl)ethanamine
CID 46831332
5-methoxy-2-[(4-methylpiperazin-1-yl)methyl]aniline
CID 59353063
1-[(3-methoxyphenyl)methyl]piperidine;phenylmethanamine
CID 174819320

Frequently Asked Questions

What is the IUPAC name of 2-[2-(azepan-1-ylmethyl)-4-methoxyphenyl]ethanamine?
The IUPAC name of 2-[2-(azepan-1-ylmethyl)-4-methoxyphenyl]ethanamine (CID 170868855) is 2-[2-(azepan-1-ylmethyl)-4-methoxyphenyl]ethanamine.
What is the SMILES notation for 2-[2-(azepan-1-ylmethyl)-4-methoxyphenyl]ethanamine?
The canonical SMILES for 2-[2-(azepan-1-ylmethyl)-4-methoxyphenyl]ethanamine is COc1ccc(CCN)c(CN2CCCCCC2)c1.
What is the InChIKey of 2-[2-(azepan-1-ylmethyl)-4-methoxyphenyl]ethanamine?
The InChIKey is HQFMHYQYCOQWJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O/c1-19-16-7-6-14(8-9-17)15(12-16)13-18-10-4-2-3-5-11-18/h6-7,12H,2-5,8-11,13,17H2,1H3.
What are the key properties of 2-[2-(azepan-1-ylmethyl)-4-methoxyphenyl]ethanamine?
2-[2-(azepan-1-ylmethyl)-4-methoxyphenyl]ethanamine has a molecular weight of 262.40 g/mol, XLogP of 2.57, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(azepan-1-ylmethyl)-4-methoxyphenyl]ethanamine is sourced from PubChem (CID 170868855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).