5-butan-2-yl-3-methylbenzene-1,2-diamine

C11H18N2 — CID 163588283

IUPAC5-butan-2-yl-3-methylbenzene-1,2-diamine
SMILESCCC(C)c1cc(C)c(N)c(N)c1
InChIInChI=1S/C11H18N2/c1-4-7(2)9-5-8(3)11(13)10(12)6-9/h5-7H,4,12-13H2,1-3H3
InChIKeyGNIYRRQXENGVST-UHFFFAOYSA-N
MW178.28 g/mol
LogP2.67
Rot. Bonds2

About 5-butan-2-yl-3-methylbenzene-1,2-diamine

5-butan-2-yl-3-methylbenzene-1,2-diamine (PubChem CID 163588283) has the molecular formula C11H18N2 and a molecular weight of 178.28 g/mol. Its IUPAC name is 5-butan-2-yl-3-methylbenzene-1,2-diamine.

Molecular Properties

Compound Name5-butan-2-yl-3-methylbenzene-1,2-diamine
PubChem CID163588283
Molecular FormulaC11H18N2
Molecular Weight178.28 g/mol
Exact Mass178.15
IUPAC Name5-butan-2-yl-3-methylbenzene-1,2-diamine
SMILESCCC(C)c1cc(C)c(N)c(N)c1
InChIInChI=1S/C11H18N2/c1-4-7(2)9-5-8(3)11(13)10(12)6-9/h5-7H,4,12-13H2,1-3H3
InChIKeyGNIYRRQXENGVST-UHFFFAOYSA-N
XLogP2.67
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.28
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 5-butan-2-yl-3-methylbenzene-1,2-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

4-butan-2-yl-2,6-di(propan-2-yl)aniline
CID 58701369
4-butan-2-yl-2,6-diethylaniline
CID 12905471
1-[(2R)-butan-2-yl]-3,5-dimethylbenzene
CID 145157940
1-(3,4-diamino-5-methylphenyl)propane-1,2,3-triol
CID 170817836
1-(4-butan-2-yl-2,6-dimethylphenoxy)propan-1-amine
CID 145179772
5-butan-2-yl-1,2-dimethyl-3-propan-2-ylbenzene
CID 168837309
5-ethyl-3-methylbenzene-1,2-diamine
CID 67923702
1,4-di(butan-2-yl)-2-methylbenzene
CID 58616694
(4-butan-2-ylphenyl)-(3,4-dimethylphenyl)methanamine
CID 43108648
1-(3,4-diamino-5-methylphenyl)-4-(methylamino)butane-1,2-diol
CID 171890195
1,3-dibromo-5-butan-2-ylbenzene
CID 54340883
(4-butan-2-ylphenyl)-(3,4-dimethylphenyl)methanol
CID 63426275

Frequently Asked Questions

What is the IUPAC name of 5-butan-2-yl-3-methylbenzene-1,2-diamine?
The IUPAC name of 5-butan-2-yl-3-methylbenzene-1,2-diamine (CID 163588283) is 5-butan-2-yl-3-methylbenzene-1,2-diamine.
What is the SMILES notation for 5-butan-2-yl-3-methylbenzene-1,2-diamine?
The canonical SMILES for 5-butan-2-yl-3-methylbenzene-1,2-diamine is CCC(C)c1cc(C)c(N)c(N)c1.
What is the InChIKey of 5-butan-2-yl-3-methylbenzene-1,2-diamine?
The InChIKey is GNIYRRQXENGVST-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2/c1-4-7(2)9-5-8(3)11(13)10(12)6-9/h5-7H,4,12-13H2,1-3H3.
What are the key properties of 5-butan-2-yl-3-methylbenzene-1,2-diamine?
5-butan-2-yl-3-methylbenzene-1,2-diamine has a molecular weight of 178.28 g/mol, XLogP of 2.67, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butan-2-yl-3-methylbenzene-1,2-diamine is sourced from PubChem (CID 163588283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).