[1-[(2,4,6-trimethylphenyl)methyl]azepan-2-yl]methanamine

C17H28N2 — CID 116640521

IUPAC[1-[(2,4,6-trimethylphenyl)methyl]azepan-2-yl]methanamine
SMILESCc1cc(C)c(CN2CCCCCC2CN)c(C)c1
InChIInChI=1S/C17H28N2/c1-13-9-14(2)17(15(3)10-13)12-19-8-6-4-5-7-16(19)11-18/h9-10,16H,4-8,11-12,18H2,1-3H3
InChIKeyNINQYAWHWWGHPV-UHFFFAOYSA-N
MW260.43 g/mol
LogP3.32
Rot. Bonds3

About [1-[(2,4,6-trimethylphenyl)methyl]azepan-2-yl]methanamine

[1-[(2,4,6-trimethylphenyl)methyl]azepan-2-yl]methanamine (PubChem CID 116640521) has the molecular formula C17H28N2 and a molecular weight of 260.43 g/mol. Its IUPAC name is [1-[(2,4,6-trimethylphenyl)methyl]azepan-2-yl]methanamine.

Molecular Properties

Compound Name[1-[(2,4,6-trimethylphenyl)methyl]azepan-2-yl]methanamine
PubChem CID116640521
Molecular FormulaC17H28N2
Molecular Weight260.43 g/mol
Exact Mass260.23
IUPAC Name[1-[(2,4,6-trimethylphenyl)methyl]azepan-2-yl]methanamine
SMILESCc1cc(C)c(CN2CCCCCC2CN)c(C)c1
InChIInChI=1S/C17H28N2/c1-13-9-14(2)17(15(3)10-13)12-19-8-6-4-5-7-16(19)11-18/h9-10,16H,4-8,11-12,18H2,1-3H3
InChIKeyNINQYAWHWWGHPV-UHFFFAOYSA-N
XLogP3.32
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.43
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

[1-[(2,4,6-trimethylphenyl)methyl]pyrrolidin-2-yl]methanamine;hydrochloride
CID 119927229
2-(bromomethyl)-1-[(2,4,6-trimethylphenyl)methyl]pyrrolidine
CID 80677057
2-(2-bromoethyl)-1-[(2,4,6-trimethylphenyl)methyl]pyrrolidine
CID 112747825
[1-[(2,5-dimethylphenyl)methyl]piperidin-2-yl]methanamine;hydrochloride
CID 119916076
[(2S)-1-[(2,6-dichlorophenyl)methyl]piperidin-2-yl]methanamine
CID 29080623
N-[[1-[(2,4,6-trimethylphenyl)methyl]pyrrolidin-2-yl]methyl]propan-1-amine
CID 62581254
2-[1-[(3,5-dimethylphenyl)methyl]piperidin-2-yl]ethanamine
CID 63758972
[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperidin-2-yl]methanamine;hydrochloride
CID 119916117
[1-[(4-bromo-5-methylthiophen-2-yl)methyl]piperidin-2-yl]methanamine
CID 102841560
[1-[(2,4,6-trimethylphenyl)methyl]piperidin-4-yl]methanamine
CID 54793607
[1-[(4-methyl-3-pyridinyl)methyl]piperidin-2-yl]methanamine;hydrochloride
CID 120836903
[1-[(4-chlorophenyl)methyl]piperidin-2-yl]methanamine
CID 23074040

Frequently Asked Questions

What is the IUPAC name of [1-[(2,4,6-trimethylphenyl)methyl]azepan-2-yl]methanamine?
The IUPAC name of [1-[(2,4,6-trimethylphenyl)methyl]azepan-2-yl]methanamine (CID 116640521) is [1-[(2,4,6-trimethylphenyl)methyl]azepan-2-yl]methanamine.
What is the SMILES notation for [1-[(2,4,6-trimethylphenyl)methyl]azepan-2-yl]methanamine?
The canonical SMILES for [1-[(2,4,6-trimethylphenyl)methyl]azepan-2-yl]methanamine is Cc1cc(C)c(CN2CCCCCC2CN)c(C)c1.
What is the InChIKey of [1-[(2,4,6-trimethylphenyl)methyl]azepan-2-yl]methanamine?
The InChIKey is NINQYAWHWWGHPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2/c1-13-9-14(2)17(15(3)10-13)12-19-8-6-4-5-7-16(19)11-18/h9-10,16H,4-8,11-12,18H2,1-3H3.
What are the key properties of [1-[(2,4,6-trimethylphenyl)methyl]azepan-2-yl]methanamine?
[1-[(2,4,6-trimethylphenyl)methyl]azepan-2-yl]methanamine has a molecular weight of 260.43 g/mol, XLogP of 3.32, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2,4,6-trimethylphenyl)methyl]azepan-2-yl]methanamine is sourced from PubChem (CID 116640521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).