2-methyl-4-N-(3-methylpentyl)benzene-1,4-diamine

C13H22N2 — CID 57089963

IUPAC2-methyl-4-N-(3-methylpentyl)benzene-1,4-diamine
SMILESCCC(C)CCNc1ccc(N)c(C)c1
InChIInChI=1S/C13H22N2/c1-4-10(2)7-8-15-12-5-6-13(14)11(3)9-12/h5-6,9-10,15H,4,7-8,14H2,1-3H3
InChIKeyGYSFKSWEGYWVDX-UHFFFAOYSA-N
MW206.33 g/mol
LogP3.43
Rot. Bonds5

About 2-methyl-4-N-(3-methylpentyl)benzene-1,4-diamine

2-methyl-4-N-(3-methylpentyl)benzene-1,4-diamine (PubChem CID 57089963) has the molecular formula C13H22N2 and a molecular weight of 206.33 g/mol. Its IUPAC name is 2-methyl-4-N-(3-methylpentyl)benzene-1,4-diamine.

Molecular Properties

Compound Name2-methyl-4-N-(3-methylpentyl)benzene-1,4-diamine
PubChem CID57089963
Molecular FormulaC13H22N2
Molecular Weight206.33 g/mol
Exact Mass206.18
IUPAC Name2-methyl-4-N-(3-methylpentyl)benzene-1,4-diamine
SMILESCCC(C)CCNc1ccc(N)c(C)c1
InChIInChI=1S/C13H22N2/c1-4-10(2)7-8-15-12-5-6-13(14)11(3)9-12/h5-6,9-10,15H,4,7-8,14H2,1-3H3
InChIKeyGYSFKSWEGYWVDX-UHFFFAOYSA-N
XLogP3.43
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.33
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-4-N-(4-methylpentyl)benzene-1,4-diamine
CID 63004629
5-methyl-3-N-(3-methylpentyl)benzene-1,3-diamine
CID 178004989
4-N-[3-(4-amino-3-methylanilino)propyl]-2-methylbenzene-1,4-diamine
CID 58611253
4-N-[2-[2-(4-amino-3-methylanilino)ethylamino]ethyl]-2-methylbenzene-1,4-diamine
CID 69450838
4-chloro-N-(3-methylpentyl)aniline
CID 173121721
4-N-(2-ethylhexyl)-2-methylbenzene-1,4-diamine
CID 107819815
2-methyl-4-N-[6-(methylamino)hexyl]benzene-1,4-diamine
CID 163790181
2-methyl-4-N-(3-phenylpropyl)benzene-1,4-diamine
CID 54931234
N'-(4-methoxy-3-methylphenyl)-2-methylbutane-1,4-diamine
CID 115202913
2-[2-(4-amino-3-methylanilino)ethylamino]ethanol
CID 23104585
4-N-(2-methoxypropyl)-2-methylbenzene-1,4-diamine
CID 102694501
2-methyl-4-N-[2-(4-methylpiperazin-1-yl)ethyl]benzene-1,4-diamine
CID 54861120

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-N-(3-methylpentyl)benzene-1,4-diamine?
The IUPAC name of 2-methyl-4-N-(3-methylpentyl)benzene-1,4-diamine (CID 57089963) is 2-methyl-4-N-(3-methylpentyl)benzene-1,4-diamine.
What is the SMILES notation for 2-methyl-4-N-(3-methylpentyl)benzene-1,4-diamine?
The canonical SMILES for 2-methyl-4-N-(3-methylpentyl)benzene-1,4-diamine is CCC(C)CCNc1ccc(N)c(C)c1.
What is the InChIKey of 2-methyl-4-N-(3-methylpentyl)benzene-1,4-diamine?
The InChIKey is GYSFKSWEGYWVDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2/c1-4-10(2)7-8-15-12-5-6-13(14)11(3)9-12/h5-6,9-10,15H,4,7-8,14H2,1-3H3.
What are the key properties of 2-methyl-4-N-(3-methylpentyl)benzene-1,4-diamine?
2-methyl-4-N-(3-methylpentyl)benzene-1,4-diamine has a molecular weight of 206.33 g/mol, XLogP of 3.43, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-N-(3-methylpentyl)benzene-1,4-diamine is sourced from PubChem (CID 57089963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).