2-(1,4-diazepan-1-yl)-N-methyl-N-[(2-methylphenyl)methyl]ethanamine

C16H27N3 — CID 62833835

IUPAC2-(1,4-diazepan-1-yl)-N-methyl-N-[(2-methylphenyl)methyl]ethanamine
SMILESCc1ccccc1CN(C)CCN1CCCNCC1
InChIInChI=1S/C16H27N3/c1-15-6-3-4-7-16(15)14-18(2)12-13-19-10-5-8-17-9-11-19/h3-4,6-7,17H,5,8-14H2,1-2H3
InChIKeyKKSGHDXEDXJCLM-UHFFFAOYSA-N
MW261.41 g/mol
LogP1.72
Rot. Bonds5

About 2-(1,4-diazepan-1-yl)-N-methyl-N-[(2-methylphenyl)methyl]ethanamine

2-(1,4-diazepan-1-yl)-N-methyl-N-[(2-methylphenyl)methyl]ethanamine (PubChem CID 62833835) has the molecular formula C16H27N3 and a molecular weight of 261.41 g/mol. Its IUPAC name is 2-(1,4-diazepan-1-yl)-N-methyl-N-[(2-methylphenyl)methyl]ethanamine.

Molecular Properties

Compound Name2-(1,4-diazepan-1-yl)-N-methyl-N-[(2-methylphenyl)methyl]ethanamine
PubChem CID62833835
Molecular FormulaC16H27N3
Molecular Weight261.41 g/mol
Exact Mass261.22
IUPAC Name2-(1,4-diazepan-1-yl)-N-methyl-N-[(2-methylphenyl)methyl]ethanamine
SMILESCc1ccccc1CN(C)CCN1CCCNCC1
InChIInChI=1S/C16H27N3/c1-15-6-3-4-7-16(15)14-18(2)12-13-19-10-5-8-17-9-11-19/h3-4,6-7,17H,5,8-14H2,1-2H3
InChIKeyKKSGHDXEDXJCLM-UHFFFAOYSA-N
XLogP1.72
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.41
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(1,4-diazepan-1-yl)-N-methyl-N-[(2-methylfuran-3-yl)methyl]ethanamine
CID 55121020
N-[(2-methoxyphenyl)methyl]-N-methyl-2-piperazin-1-ylethanamine
CID 54983695
2-(1,4-diazepan-1-yl)-N-methyl-N-(thiophen-2-ylmethyl)ethanamine
CID 62833124
4-methyl-2-[[methyl(2-piperazin-1-ylethyl)amino]methyl]phenol
CID 63325401
N-(1-benzofuran-3-ylmethyl)-N-methyl-2-piperazin-1-ylethanamine
CID 80702164
N-methyl-N-[(3-methylphenyl)methyl]-2-piperazin-1-ylethanamine
CID 55137660
N-methyl-2-piperazin-1-yl-N-(pyridin-2-ylmethyl)ethanamine
CID 54945083
N-[(2-bromo-5-chlorophenyl)methyl]-N-methyl-2-piperazin-1-ylethanamine
CID 66158239
2-(1,4-diazepan-1-yl)-N-methyl-N-(2-methylphenyl)acetamide
CID 62833998
2-fluoro-N,3-dimethyl-N-(2-piperazin-1-ylethyl)benzamide
CID 81477116
2-[4-[2-(1,4-diazepan-1-yl)ethyl]piperazin-1-yl]-N,N-dimethylethanamine
CID 62887962
2-chloro-6-[[methyl(2-pyrrolidin-1-ylethyl)amino]methyl]phenol
CID 112616281

Frequently Asked Questions

What is the IUPAC name of 2-(1,4-diazepan-1-yl)-N-methyl-N-[(2-methylphenyl)methyl]ethanamine?
The IUPAC name of 2-(1,4-diazepan-1-yl)-N-methyl-N-[(2-methylphenyl)methyl]ethanamine (CID 62833835) is 2-(1,4-diazepan-1-yl)-N-methyl-N-[(2-methylphenyl)methyl]ethanamine.
What is the SMILES notation for 2-(1,4-diazepan-1-yl)-N-methyl-N-[(2-methylphenyl)methyl]ethanamine?
The canonical SMILES for 2-(1,4-diazepan-1-yl)-N-methyl-N-[(2-methylphenyl)methyl]ethanamine is Cc1ccccc1CN(C)CCN1CCCNCC1.
What is the InChIKey of 2-(1,4-diazepan-1-yl)-N-methyl-N-[(2-methylphenyl)methyl]ethanamine?
The InChIKey is KKSGHDXEDXJCLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3/c1-15-6-3-4-7-16(15)14-18(2)12-13-19-10-5-8-17-9-11-19/h3-4,6-7,17H,5,8-14H2,1-2H3.
What are the key properties of 2-(1,4-diazepan-1-yl)-N-methyl-N-[(2-methylphenyl)methyl]ethanamine?
2-(1,4-diazepan-1-yl)-N-methyl-N-[(2-methylphenyl)methyl]ethanamine has a molecular weight of 261.41 g/mol, XLogP of 1.72, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-diazepan-1-yl)-N-methyl-N-[(2-methylphenyl)methyl]ethanamine is sourced from PubChem (CID 62833835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).