4-N-(5-methylhexan-2-yl)benzene-1,2,4-triamine

C13H23N3 — CID 106750847

IUPAC4-N-(5-methylhexan-2-yl)benzene-1,2,4-triamine
SMILESCC(C)CCC(C)Nc1ccc(N)c(N)c1
InChIInChI=1S/C13H23N3/c1-9(2)4-5-10(3)16-11-6-7-12(14)13(15)8-11/h6-10,16H,4-5,14-15H2,1-3H3
InChIKeyABQLXHSEDCMJCV-UHFFFAOYSA-N
MW221.35 g/mol
LogP3.09
Rot. Bonds5

About 4-N-(5-methylhexan-2-yl)benzene-1,2,4-triamine

4-N-(5-methylhexan-2-yl)benzene-1,2,4-triamine (PubChem CID 106750847) has the molecular formula C13H23N3 and a molecular weight of 221.35 g/mol. Its IUPAC name is 4-N-(5-methylhexan-2-yl)benzene-1,2,4-triamine.

Molecular Properties

Compound Name4-N-(5-methylhexan-2-yl)benzene-1,2,4-triamine
PubChem CID106750847
Molecular FormulaC13H23N3
Molecular Weight221.35 g/mol
Exact Mass221.19
IUPAC Name4-N-(5-methylhexan-2-yl)benzene-1,2,4-triamine
SMILESCC(C)CCC(C)Nc1ccc(N)c(N)c1
InChIInChI=1S/C13H23N3/c1-9(2)4-5-10(3)16-11-6-7-12(14)13(15)8-11/h6-10,16H,4-5,14-15H2,1-3H3
InChIKeyABQLXHSEDCMJCV-UHFFFAOYSA-N
XLogP3.09
TPSA64.07 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.35
LogP ≤ 53.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-N-(5-methylhexan-2-yl)benzene-1,2,4-triamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-N-pentan-2-ylbenzene-1,2,4-triamine
CID 106750233
4-N-(4-methylpentan-2-yl)benzene-1,2,4-triamine
CID 106750392
1-N,4-N-bis(5-methylhexan-2-yl)benzene-1,4-diamine
CID 159136598
2-amino-5-(5-methylhexan-2-ylamino)benzamide
CID 63925139
4-N-pent-4-en-2-ylbenzene-1,2,4-triamine
CID 106751150
2-methyl-4-(5-methylhexan-2-ylamino)benzenecarbothioamide
CID 81277688
1-N,4-N-bis(5-methylhexan-2-yl)benzene-1,4-diamine;1-N,4-N-di(butan-2-yl)benzene-1,4-diamine
CID 19805826
4-N-(6-methylheptan-2-yl)benzene-1,4-diamine
CID 61469616
3-iodo-4-methyl-N-(5-methylhexan-2-yl)aniline
CID 43716218
3-bromo-4-methyl-N-(5-methylhexan-2-yl)aniline
CID 63464565
4-fluoro-3-methyl-N-(5-methylhexan-2-yl)aniline
CID 63478411
4-N-(4-methoxybutan-2-yl)-2-methylbenzene-1,4-diamine
CID 19861688

Frequently Asked Questions

What is the IUPAC name of 4-N-(5-methylhexan-2-yl)benzene-1,2,4-triamine?
The IUPAC name of 4-N-(5-methylhexan-2-yl)benzene-1,2,4-triamine (CID 106750847) is 4-N-(5-methylhexan-2-yl)benzene-1,2,4-triamine.
What is the SMILES notation for 4-N-(5-methylhexan-2-yl)benzene-1,2,4-triamine?
The canonical SMILES for 4-N-(5-methylhexan-2-yl)benzene-1,2,4-triamine is CC(C)CCC(C)Nc1ccc(N)c(N)c1.
What is the InChIKey of 4-N-(5-methylhexan-2-yl)benzene-1,2,4-triamine?
The InChIKey is ABQLXHSEDCMJCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3/c1-9(2)4-5-10(3)16-11-6-7-12(14)13(15)8-11/h6-10,16H,4-5,14-15H2,1-3H3.
What are the key properties of 4-N-(5-methylhexan-2-yl)benzene-1,2,4-triamine?
4-N-(5-methylhexan-2-yl)benzene-1,2,4-triamine has a molecular weight of 221.35 g/mol, XLogP of 3.09, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(5-methylhexan-2-yl)benzene-1,2,4-triamine is sourced from PubChem (CID 106750847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).