butane;4-methylbenzene-1,2-diamine

C11H20N2 — CID 138693326

IUPACbutane;4-methylbenzene-1,2-diamine
SMILESCCCC.Cc1ccc(N)c(N)c1
InChIInChI=1S/C7H10N2.C4H10/c1-5-2-3-6(8)7(9)4-5;1-3-4-2/h2-4H,8-9H2,1H3;3-4H2,1-2H3
InChIKeyKOZIOEGZHBVXNB-UHFFFAOYSA-N
MW180.30 g/mol
LogP2.97
Rot. Bonds1

About butane;4-methylbenzene-1,2-diamine

butane;4-methylbenzene-1,2-diamine (PubChem CID 138693326) has the molecular formula C11H20N2 and a molecular weight of 180.30 g/mol. Its IUPAC name is butane;4-methylbenzene-1,2-diamine.

Molecular Properties

Compound Namebutane;4-methylbenzene-1,2-diamine
PubChem CID138693326
Molecular FormulaC11H20N2
Molecular Weight180.30 g/mol
Exact Mass180.16
IUPAC Namebutane;4-methylbenzene-1,2-diamine
SMILESCCCC.Cc1ccc(N)c(N)c1
InChIInChI=1S/C7H10N2.C4H10/c1-5-2-3-6(8)7(9)4-5;1-3-4-2/h2-4H,8-9H2,1H3;3-4H2,1-2H3
InChIKeyKOZIOEGZHBVXNB-UHFFFAOYSA-N
XLogP2.97
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.30
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze butane;4-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

butane;methane;1,3-xylene;1,4-xylene
CID 159094623
4-methyl-2-N-propylbenzene-1,2-diamine
CID 58056820
4-methyl-2-propoxyaniline
CID 24698653
methane;4-methyl-1-N,1-N-dipropylbenzene-1,2-diamine
CID 144540155
4-methylbenzene-1,2-diamine;morpholine
CID 174603217
benzene-1,4-diamine;butane
CID 67434753
4-methyl-2-pent-1-ynylaniline
CID 123287058
1-(2-amino-5-methylphenyl)butan-1-ol
CID 112541135
2-(chloromethyl)-5-methylaniline
CID 91883475
2,4-dimethylaniline;methanol
CID 70633605
2-chloro-4-methylaniline
CID 12007
butane;ethane;1,2,4-trimethylbenzene
CID 143613706

Frequently Asked Questions

What is the IUPAC name of butane;4-methylbenzene-1,2-diamine?
The IUPAC name of butane;4-methylbenzene-1,2-diamine (CID 138693326) is butane;4-methylbenzene-1,2-diamine.
What is the SMILES notation for butane;4-methylbenzene-1,2-diamine?
The canonical SMILES for butane;4-methylbenzene-1,2-diamine is CCCC.Cc1ccc(N)c(N)c1.
What is the InChIKey of butane;4-methylbenzene-1,2-diamine?
The InChIKey is KOZIOEGZHBVXNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N2.C4H10/c1-5-2-3-6(8)7(9)4-5;1-3-4-2/h2-4H,8-9H2,1H3;3-4H2,1-2H3.
What are the key properties of butane;4-methylbenzene-1,2-diamine?
butane;4-methylbenzene-1,2-diamine has a molecular weight of 180.30 g/mol, XLogP of 2.97, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butane;4-methylbenzene-1,2-diamine is sourced from PubChem (CID 138693326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).