[1-[[3-(aminomethyl)-4-methoxyphenyl]methyl]azepan-2-yl]methanol

C16H26N2O2 — CID 116634306

IUPAC[1-[[3-(aminomethyl)-4-methoxyphenyl]methyl]azepan-2-yl]methanol
SMILESCOc1ccc(CN2CCCCCC2CO)cc1CN
InChIInChI=1S/C16H26N2O2/c1-20-16-7-6-13(9-14(16)10-17)11-18-8-4-2-3-5-15(18)12-19/h6-7,9,15,19H,2-5,8,10-12,17H2,1H3
InChIKeyHYPVLHWOWPIITK-UHFFFAOYSA-N
MW278.40 g/mol
LogP1.89
Rot. Bonds5

About [1-[[3-(aminomethyl)-4-methoxyphenyl]methyl]azepan-2-yl]methanol

[1-[[3-(aminomethyl)-4-methoxyphenyl]methyl]azepan-2-yl]methanol (PubChem CID 116634306) has the molecular formula C16H26N2O2 and a molecular weight of 278.40 g/mol. Its IUPAC name is [1-[[3-(aminomethyl)-4-methoxyphenyl]methyl]azepan-2-yl]methanol.

Molecular Properties

Compound Name[1-[[3-(aminomethyl)-4-methoxyphenyl]methyl]azepan-2-yl]methanol
PubChem CID116634306
Molecular FormulaC16H26N2O2
Molecular Weight278.40 g/mol
Exact Mass278.20
IUPAC Name[1-[[3-(aminomethyl)-4-methoxyphenyl]methyl]azepan-2-yl]methanol
SMILESCOc1ccc(CN2CCCCCC2CO)cc1CN
InChIInChI=1S/C16H26N2O2/c1-20-16-7-6-13(9-14(16)10-17)11-18-8-4-2-3-5-15(18)12-19/h6-7,9,15,19H,2-5,8,10-12,17H2,1H3
InChIKeyHYPVLHWOWPIITK-UHFFFAOYSA-N
XLogP1.89
TPSA58.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.40
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[1-[[4-(aminomethyl)-3-methoxyphenyl]methyl]piperidin-2-yl]methanol
CID 106785288
[2-methoxy-5-[(2-methylpiperidin-1-yl)methyl]phenyl]methanamine
CID 65341173
[(2R)-1-[(3,4-dimethoxyphenyl)methyl]pyrrolidin-2-yl]methanol
CID 40542884
[1-[(4-fluoro-3-methoxyphenyl)methyl]azepan-2-yl]methanol
CID 74233978
5-[[2-(hydroxymethyl)azepan-1-yl]methyl]-2-methoxybenzonitrile
CID 116634766
[1-[(4-methoxy-3-nitrophenyl)methyl]azepan-2-yl]methanol
CID 116637425
[(2R)-1-[(5-amino-2-methoxyphenyl)methyl]pyrrolidin-2-yl]methanol
CID 70140500
2-(chloromethyl)-1-[(3,4-dimethoxyphenyl)methyl]azepane
CID 116638601
[(2R)-1-[(5-chloro-2-methoxyphenyl)methyl]pyrrolidin-2-yl]methanol
CID 62733109
[1-[[4-(aminomethyl)-2-fluorophenyl]methyl]azepan-2-yl]methanol
CID 116634283
[(2R)-1-[(2-chloro-4,5-dimethoxyphenyl)methyl]piperidin-2-yl]methanol
CID 99960060
[2-methoxy-5-[(4-methylpiperidin-1-yl)methyl]phenyl]methanamine
CID 65341079

Frequently Asked Questions

What is the IUPAC name of [1-[[3-(aminomethyl)-4-methoxyphenyl]methyl]azepan-2-yl]methanol?
The IUPAC name of [1-[[3-(aminomethyl)-4-methoxyphenyl]methyl]azepan-2-yl]methanol (CID 116634306) is [1-[[3-(aminomethyl)-4-methoxyphenyl]methyl]azepan-2-yl]methanol.
What is the SMILES notation for [1-[[3-(aminomethyl)-4-methoxyphenyl]methyl]azepan-2-yl]methanol?
The canonical SMILES for [1-[[3-(aminomethyl)-4-methoxyphenyl]methyl]azepan-2-yl]methanol is COc1ccc(CN2CCCCCC2CO)cc1CN.
What is the InChIKey of [1-[[3-(aminomethyl)-4-methoxyphenyl]methyl]azepan-2-yl]methanol?
The InChIKey is HYPVLHWOWPIITK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O2/c1-20-16-7-6-13(9-14(16)10-17)11-18-8-4-2-3-5-15(18)12-19/h6-7,9,15,19H,2-5,8,10-12,17H2,1H3.
What are the key properties of [1-[[3-(aminomethyl)-4-methoxyphenyl]methyl]azepan-2-yl]methanol?
[1-[[3-(aminomethyl)-4-methoxyphenyl]methyl]azepan-2-yl]methanol has a molecular weight of 278.40 g/mol, XLogP of 1.89, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[3-(aminomethyl)-4-methoxyphenyl]methyl]azepan-2-yl]methanol is sourced from PubChem (CID 116634306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).