4-N-[2-(azepan-1-yl)ethyl]benzene-1,2,4-triamine

C14H24N4 — CID 106750490

IUPAC4-N-[2-(azepan-1-yl)ethyl]benzene-1,2,4-triamine
SMILESNc1ccc(NCCN2CCCCCC2)cc1N
InChIInChI=1S/C14H24N4/c15-13-6-5-12(11-14(13)16)17-7-10-18-8-3-1-2-4-9-18/h5-6,11,17H,1-4,7-10,15-16H2
InChIKeyWZPBUDPZENOYJV-UHFFFAOYSA-N
MW248.37 g/mol
LogP2.14
Rot. Bonds4

About 4-N-[2-(azepan-1-yl)ethyl]benzene-1,2,4-triamine

4-N-[2-(azepan-1-yl)ethyl]benzene-1,2,4-triamine (PubChem CID 106750490) has the molecular formula C14H24N4 and a molecular weight of 248.37 g/mol. Its IUPAC name is 4-N-[2-(azepan-1-yl)ethyl]benzene-1,2,4-triamine.

Molecular Properties

Compound Name4-N-[2-(azepan-1-yl)ethyl]benzene-1,2,4-triamine
PubChem CID106750490
Molecular FormulaC14H24N4
Molecular Weight248.37 g/mol
Exact Mass248.20
IUPAC Name4-N-[2-(azepan-1-yl)ethyl]benzene-1,2,4-triamine
SMILESNc1ccc(NCCN2CCCCCC2)cc1N
InChIInChI=1S/C14H24N4/c15-13-6-5-12(11-14(13)16)17-7-10-18-8-3-1-2-4-9-18/h5-6,11,17H,1-4,7-10,15-16H2
InChIKeyWZPBUDPZENOYJV-UHFFFAOYSA-N
XLogP2.14
TPSA67.31 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.37
LogP ≤ 52.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

1-N-[2-(azepan-1-yl)ethyl]-4-methylbenzene-1,3-diamine
CID 62911471
4-N-[2-(azepan-1-yl)ethyl]-2-propoxybenzene-1,4-diamine
CID 63669842
4-fluoro-2-N-(2-piperidin-1-ylethyl)benzene-1,2-diamine
CID 62377830
3-chloro-4-methyl-N-(2-piperidin-1-ylethyl)aniline
CID 54807377
3,4-dichloro-N-(2-pyrrolidin-1-ylethyl)aniline
CID 82089741
2-methyl-4-N-[2-(4-methylpiperazin-1-yl)ethyl]benzene-1,4-diamine
CID 54861120
N-[2-(azepan-1-yl)ethyl]-3-fluoroaniline
CID 62575706
3-bromo-4-fluoro-N-(2-pyrrolidin-1-ylethyl)aniline
CID 107911912
4-chloro-N-(2-pyrrolidin-1-ylethyl)aniline
CID 62573511
3,5-dimethyl-N-(2-pyrrolidin-1-ylethyl)aniline
CID 82079424
N-(2-piperidin-1-ylethyl)-4-(trifluoromethyl)aniline
CID 62646483
4-nitro-N-(2-piperidin-1-ylethyl)aniline
CID 22048125

Frequently Asked Questions

What is the IUPAC name of 4-N-[2-(azepan-1-yl)ethyl]benzene-1,2,4-triamine?
The IUPAC name of 4-N-[2-(azepan-1-yl)ethyl]benzene-1,2,4-triamine (CID 106750490) is 4-N-[2-(azepan-1-yl)ethyl]benzene-1,2,4-triamine.
What is the SMILES notation for 4-N-[2-(azepan-1-yl)ethyl]benzene-1,2,4-triamine?
The canonical SMILES for 4-N-[2-(azepan-1-yl)ethyl]benzene-1,2,4-triamine is Nc1ccc(NCCN2CCCCCC2)cc1N.
What is the InChIKey of 4-N-[2-(azepan-1-yl)ethyl]benzene-1,2,4-triamine?
The InChIKey is WZPBUDPZENOYJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N4/c15-13-6-5-12(11-14(13)16)17-7-10-18-8-3-1-2-4-9-18/h5-6,11,17H,1-4,7-10,15-16H2.
What are the key properties of 4-N-[2-(azepan-1-yl)ethyl]benzene-1,2,4-triamine?
4-N-[2-(azepan-1-yl)ethyl]benzene-1,2,4-triamine has a molecular weight of 248.37 g/mol, XLogP of 2.14, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[2-(azepan-1-yl)ethyl]benzene-1,2,4-triamine is sourced from PubChem (CID 106750490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).