5-methyl-3-N-(3-methylpentyl)benzene-1,3-diamine

C13H22N2 — CID 178004989

IUPAC5-methyl-3-N-(3-methylpentyl)benzene-1,3-diamine
SMILESCCC(C)CCNc1cc(C)cc(N)c1
InChIInChI=1S/C13H22N2/c1-4-10(2)5-6-15-13-8-11(3)7-12(14)9-13/h7-10,15H,4-6,14H2,1-3H3
InChIKeyWPGKXHMXWITDFS-UHFFFAOYSA-N
MW206.33 g/mol
LogP3.43
Rot. Bonds5

About 5-methyl-3-N-(3-methylpentyl)benzene-1,3-diamine

5-methyl-3-N-(3-methylpentyl)benzene-1,3-diamine (PubChem CID 178004989) has the molecular formula C13H22N2 and a molecular weight of 206.33 g/mol. Its IUPAC name is 5-methyl-3-N-(3-methylpentyl)benzene-1,3-diamine.

Molecular Properties

Compound Name5-methyl-3-N-(3-methylpentyl)benzene-1,3-diamine
PubChem CID178004989
Molecular FormulaC13H22N2
Molecular Weight206.33 g/mol
Exact Mass206.18
IUPAC Name5-methyl-3-N-(3-methylpentyl)benzene-1,3-diamine
SMILESCCC(C)CCNc1cc(C)cc(N)c1
InChIInChI=1S/C13H22N2/c1-4-10(2)5-6-15-13-8-11(3)7-12(14)9-13/h7-10,15H,4-6,14H2,1-3H3
InChIKeyWPGKXHMXWITDFS-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

N-ethyl-3-methylaniline
CID 7603
2-Amino-5-(diethylamino)toluene
CID 67364
N,N-Diethyltoluene-2,5-diamine hydrochloride
CID 108623
N,N-diethyl-m-toluidine
CID 66679
Benzylaniline
CID 66028
1,2-Ethanediamine, N1-ethyl-N1-(3-methylphenyl)-
CID 87984
3-(Ethyl(3-methylphenyl)amino)propanenitrile
CID 67363
2,N-Dimethylaniline
CID 69137
N-(3-Methylphenyl)benzenemethanamine
CID 222281
N-(1-ethylpropyl)-3,4-dimethylaniline
CID 91984
Propanenitrile, 3-[(3-methylphenyl)amino]-
CID 119683
Benzenamine, N-ethyl-2-methyl-
CID 7201

Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-N-(3-methylpentyl)benzene-1,3-diamine?
The IUPAC name of 5-methyl-3-N-(3-methylpentyl)benzene-1,3-diamine (CID 178004989) is 5-methyl-3-N-(3-methylpentyl)benzene-1,3-diamine.
What is the SMILES notation for 5-methyl-3-N-(3-methylpentyl)benzene-1,3-diamine?
The canonical SMILES for 5-methyl-3-N-(3-methylpentyl)benzene-1,3-diamine is CCC(C)CCNc1cc(C)cc(N)c1.
What is the InChIKey of 5-methyl-3-N-(3-methylpentyl)benzene-1,3-diamine?
The InChIKey is WPGKXHMXWITDFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2/c1-4-10(2)5-6-15-13-8-11(3)7-12(14)9-13/h7-10,15H,4-6,14H2,1-3H3.
What are the key properties of 5-methyl-3-N-(3-methylpentyl)benzene-1,3-diamine?
5-methyl-3-N-(3-methylpentyl)benzene-1,3-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 5-methyl-3-N-(3-methylpentyl)benzene-1,3-diamine is sourced from PubChem (CID 178004989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).