3-N-(2,3,3-trimethylbutyl)benzene-1,3-diamine

C13H22N2 — CID 83142103

IUPAC3-N-(2,3,3-trimethylbutyl)benzene-1,3-diamine
SMILESCC(CNc1cccc(N)c1)C(C)(C)C
InChIInChI=1S/C13H22N2/c1-10(13(2,3)4)9-15-12-7-5-6-11(14)8-12/h5-8,10,15H,9,14H2,1-4H3
InChIKeyVEHKCSMCHDKLBP-UHFFFAOYSA-N
MW206.33 g/mol
LogP3.36
Rot. Bonds3

About 3-N-(2,3,3-trimethylbutyl)benzene-1,3-diamine

3-N-(2,3,3-trimethylbutyl)benzene-1,3-diamine (PubChem CID 83142103) has the molecular formula C13H22N2 and a molecular weight of 206.33 g/mol. Its IUPAC name is 3-N-(2,3,3-trimethylbutyl)benzene-1,3-diamine.

Molecular Properties

Compound Name3-N-(2,3,3-trimethylbutyl)benzene-1,3-diamine
PubChem CID83142103
Molecular FormulaC13H22N2
Molecular Weight206.33 g/mol
Exact Mass206.18
IUPAC Name3-N-(2,3,3-trimethylbutyl)benzene-1,3-diamine
SMILESCC(CNc1cccc(N)c1)C(C)(C)C
InChIInChI=1S/C13H22N2/c1-10(13(2,3)4)9-15-12-7-5-6-11(14)8-12/h5-8,10,15H,9,14H2,1-4H3
InChIKeyVEHKCSMCHDKLBP-UHFFFAOYSA-N
XLogP3.36
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.33
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-N-(2,3,3-trimethylbutyl)benzene-1,3-diamine 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

3-N-(2-methylpropyl)benzene-1,3-diamine
CID 43132719
3-N-(2-phenylpropyl)benzene-1,3-diamine
CID 104591278
1-(3-aminoanilino)-4,4-dimethylpentan-2-ol
CID 107150901
4-methyl-1-N-(2,3,3-trimethylbutyl)benzene-1,3-diamine
CID 83142252
2-methoxy-4-N-(2,3,3-trimethylbutyl)benzene-1,4-diamine
CID 83142108
2-(3-aminophenyl)-N-(2,3,3-trimethylbutyl)propanamide
CID 106591730
3-N-(2-ethylhexyl)benzene-1,3-diamine
CID 107819836
3-N-[3-(3-aminoanilino)propyl]benzene-1,3-diamine
CID 12040476
5-propoxy-3-N-(2,3,3-trimethylbutyl)benzene-1,3-diamine
CID 83142729
(1R)-2-(3-aminoanilino)-1-phenylethanol;hydrochloride
CID 175066549
1-N,3-N-bis(2-methylpropyl)benzene-1,3-diamine
CID 86210277
3-methyl-2-N-(2,3,3-trimethylbutyl)benzene-1,2-diamine
CID 83142598

Frequently Asked Questions

What is the IUPAC name of 3-N-(2,3,3-trimethylbutyl)benzene-1,3-diamine?
The IUPAC name of 3-N-(2,3,3-trimethylbutyl)benzene-1,3-diamine (CID 83142103) is 3-N-(2,3,3-trimethylbutyl)benzene-1,3-diamine.
What is the SMILES notation for 3-N-(2,3,3-trimethylbutyl)benzene-1,3-diamine?
The canonical SMILES for 3-N-(2,3,3-trimethylbutyl)benzene-1,3-diamine is CC(CNc1cccc(N)c1)C(C)(C)C.
What is the InChIKey of 3-N-(2,3,3-trimethylbutyl)benzene-1,3-diamine?
The InChIKey is VEHKCSMCHDKLBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2/c1-10(13(2,3)4)9-15-12-7-5-6-11(14)8-12/h5-8,10,15H,9,14H2,1-4H3.
What are the key properties of 3-N-(2,3,3-trimethylbutyl)benzene-1,3-diamine?
3-N-(2,3,3-trimethylbutyl)benzene-1,3-diamine has a molecular weight of 206.33 g/mol, XLogP of 3.36, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(2,3,3-trimethylbutyl)benzene-1,3-diamine is sourced from PubChem (CID 83142103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).