3-(4-methyl-1,4-diazepan-1-yl)-1-(4-methylphenyl)propan-1-amine

C16H27N3 — CID 62618540

IUPAC3-(4-methyl-1,4-diazepan-1-yl)-1-(4-methylphenyl)propan-1-amine
SMILESCc1ccc(C(N)CCN2CCCN(C)CC2)cc1
InChIInChI=1S/C16H27N3/c1-14-4-6-15(7-5-14)16(17)8-11-19-10-3-9-18(2)12-13-19/h4-7,16H,3,8-13,17H2,1-2H3
InChIKeyZTVXQKVUQXPFRA-UHFFFAOYSA-N
MW261.41 g/mol
LogP2.02
Rot. Bonds4

About 3-(4-methyl-1,4-diazepan-1-yl)-1-(4-methylphenyl)propan-1-amine

3-(4-methyl-1,4-diazepan-1-yl)-1-(4-methylphenyl)propan-1-amine (PubChem CID 62618540) has the molecular formula C16H27N3 and a molecular weight of 261.41 g/mol. Its IUPAC name is 3-(4-methyl-1,4-diazepan-1-yl)-1-(4-methylphenyl)propan-1-amine.

Molecular Properties

Compound Name3-(4-methyl-1,4-diazepan-1-yl)-1-(4-methylphenyl)propan-1-amine
PubChem CID62618540
Molecular FormulaC16H27N3
Molecular Weight261.41 g/mol
Exact Mass261.22
IUPAC Name3-(4-methyl-1,4-diazepan-1-yl)-1-(4-methylphenyl)propan-1-amine
SMILESCc1ccc(C(N)CCN2CCCN(C)CC2)cc1
InChIInChI=1S/C16H27N3/c1-14-4-6-15(7-5-14)16(17)8-11-19-10-3-9-18(2)12-13-19/h4-7,16H,3,8-13,17H2,1-2H3
InChIKeyZTVXQKVUQXPFRA-UHFFFAOYSA-N
XLogP2.02
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.41
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-methyl-1,4-diazepan-1-yl)-1-(4-methylphenyl)ethanamine
CID 43211438
1-(4-methylphenyl)-3-[4-(2-methylpropyl)piperazin-1-yl]propan-1-amine
CID 62778017
3-(1,1-dioxo-1,4-thiazinan-4-yl)-1-(4-methylphenyl)propan-1-amine
CID 62618231
1-(4-methylphenyl)-3-morpholin-4-ylpropan-1-amine
CID 62618530
1-(3-chlorophenyl)-3-(4-methyl-1,4-diazepan-1-yl)propan-1-amine
CID 62628874
3-(3-ethylpiperidin-1-yl)-1-(4-methylphenyl)propan-1-amine
CID 62617209
4-[4-(4-methyl-1,4-diazepan-1-yl)butan-2-yl]aniline
CID 104501420
1-(2-fluorophenyl)-3-(4-methyl-1,4-diazepan-1-yl)propan-1-amine
CID 62643582
3-(azepan-1-yl)-1-(3,4-dimethylphenyl)propan-1-amine
CID 82021669
1-(5-fluoro-2-pyridinyl)-3-(4-methyl-1,4-diazepan-1-yl)propan-1-amine
CID 83126705
1-(4-chlorophenyl)-3-(4-ethylpiperazin-1-yl)propan-1-amine
CID 62644602
3-(4-methylpiperazin-1-yl)-1-thiophen-2-ylpropan-1-amine
CID 82021708

Frequently Asked Questions

What is the IUPAC name of 3-(4-methyl-1,4-diazepan-1-yl)-1-(4-methylphenyl)propan-1-amine?
The IUPAC name of 3-(4-methyl-1,4-diazepan-1-yl)-1-(4-methylphenyl)propan-1-amine (CID 62618540) is 3-(4-methyl-1,4-diazepan-1-yl)-1-(4-methylphenyl)propan-1-amine.
What is the SMILES notation for 3-(4-methyl-1,4-diazepan-1-yl)-1-(4-methylphenyl)propan-1-amine?
The canonical SMILES for 3-(4-methyl-1,4-diazepan-1-yl)-1-(4-methylphenyl)propan-1-amine is Cc1ccc(C(N)CCN2CCCN(C)CC2)cc1.
What is the InChIKey of 3-(4-methyl-1,4-diazepan-1-yl)-1-(4-methylphenyl)propan-1-amine?
The InChIKey is ZTVXQKVUQXPFRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3/c1-14-4-6-15(7-5-14)16(17)8-11-19-10-3-9-18(2)12-13-19/h4-7,16H,3,8-13,17H2,1-2H3.
What are the key properties of 3-(4-methyl-1,4-diazepan-1-yl)-1-(4-methylphenyl)propan-1-amine?
3-(4-methyl-1,4-diazepan-1-yl)-1-(4-methylphenyl)propan-1-amine has a molecular weight of 261.41 g/mol, XLogP of 2.02, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methyl-1,4-diazepan-1-yl)-1-(4-methylphenyl)propan-1-amine is sourced from PubChem (CID 62618540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).