2-bromo-1-N-(3-methoxy-2,2-dimethylcyclobutyl)-5-methylbenzene-1,4-diamine

C14H21BrN2O — CID 114118687

IUPAC2-bromo-1-N-(3-methoxy-2,2-dimethylcyclobutyl)-5-methylbenzene-1,4-diamine
SMILESCOC1CC(Nc2cc(C)c(N)cc2Br)C1(C)C
InChIInChI=1S/C14H21BrN2O/c1-8-5-11(9(15)6-10(8)16)17-12-7-13(18-4)14(12,2)3/h5-6,12-13,17H,7,16H2,1-4H3
InChIKeyXXJRTTWRJZWJAT-UHFFFAOYSA-N
MW313.24 g/mol
LogP3.57
Rot. Bonds3

About 2-bromo-1-N-(3-methoxy-2,2-dimethylcyclobutyl)-5-methylbenzene-1,4-diamine

2-bromo-1-N-(3-methoxy-2,2-dimethylcyclobutyl)-5-methylbenzene-1,4-diamine (PubChem CID 114118687) has the molecular formula C14H21BrN2O and a molecular weight of 313.24 g/mol. Its IUPAC name is 2-bromo-1-N-(3-methoxy-2,2-dimethylcyclobutyl)-5-methylbenzene-1,4-diamine.

Molecular Properties

Compound Name2-bromo-1-N-(3-methoxy-2,2-dimethylcyclobutyl)-5-methylbenzene-1,4-diamine
PubChem CID114118687
Molecular FormulaC14H21BrN2O
Molecular Weight313.24 g/mol
Exact Mass312.08
IUPAC Name2-bromo-1-N-(3-methoxy-2,2-dimethylcyclobutyl)-5-methylbenzene-1,4-diamine
SMILESCOC1CC(Nc2cc(C)c(N)cc2Br)C1(C)C
InChIInChI=1S/C14H21BrN2O/c1-8-5-11(9(15)6-10(8)16)17-12-7-13(18-4)14(12,2)3/h5-6,12-13,17H,7,16H2,1-4H3
InChIKeyXXJRTTWRJZWJAT-UHFFFAOYSA-N
XLogP3.57
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.24
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-bromo-1-N-(3-methoxy-2,2-dimethylcyclobutyl)-5-methylbenzene-1,4-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

2-N-(3-methoxy-2,2-dimethylcyclobutyl)-5-methylpyridine-2,3-diamine
CID 114118689
N-(3-methoxy-2,2-dimethylcyclobutyl)-2-methyl-4-nitroaniline
CID 103742777
7-bromo-N-(3-methoxy-2,2-dimethylcyclobutyl)-1,5-naphthyridin-4-amine
CID 104891810
4-bromo-N-(3-ethoxy-2,2-dimethylcyclobutyl)-2-methylaniline
CID 64850520
4-[(3-methoxy-2,2-dimethylcyclobutyl)amino]-2-methyl-1H-pyrimidin-6-one
CID 136964228
3-(2-bromo-5-chloro-4-methylanilino)-2,2-dimethylcyclobutan-1-ol
CID 104722941
5-bromo-4-N-(3-methoxy-2,2-dimethylcyclobutyl)-6-N-methylpyrimidine-4,6-diamine
CID 114121042
2-bromo-5-methyl-1-N-(4-methylsulfanylcyclohexyl)benzene-1,4-diamine
CID 114122467
3-amino-2-[(3-methoxy-2,2-dimethylcyclobutyl)amino]benzoic acid
CID 114120699
2-fluoro-N-(3-methoxy-2,2-dimethylcyclobutyl)-4-nitroaniline
CID 103742787
5-bromo-N-(3-methoxy-2,2-dimethylcyclobutyl)-2-methylbenzamide
CID 113252943
3-(4-amino-2-bromo-5-methylanilino)piperidin-2-one
CID 114048233

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-N-(3-methoxy-2,2-dimethylcyclobutyl)-5-methylbenzene-1,4-diamine?
The IUPAC name of 2-bromo-1-N-(3-methoxy-2,2-dimethylcyclobutyl)-5-methylbenzene-1,4-diamine (CID 114118687) is 2-bromo-1-N-(3-methoxy-2,2-dimethylcyclobutyl)-5-methylbenzene-1,4-diamine.
What is the SMILES notation for 2-bromo-1-N-(3-methoxy-2,2-dimethylcyclobutyl)-5-methylbenzene-1,4-diamine?
The canonical SMILES for 2-bromo-1-N-(3-methoxy-2,2-dimethylcyclobutyl)-5-methylbenzene-1,4-diamine is COC1CC(Nc2cc(C)c(N)cc2Br)C1(C)C.
What is the InChIKey of 2-bromo-1-N-(3-methoxy-2,2-dimethylcyclobutyl)-5-methylbenzene-1,4-diamine?
The InChIKey is XXJRTTWRJZWJAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrN2O/c1-8-5-11(9(15)6-10(8)16)17-12-7-13(18-4)14(12,2)3/h5-6,12-13,17H,7,16H2,1-4H3.
What are the key properties of 2-bromo-1-N-(3-methoxy-2,2-dimethylcyclobutyl)-5-methylbenzene-1,4-diamine?
2-bromo-1-N-(3-methoxy-2,2-dimethylcyclobutyl)-5-methylbenzene-1,4-diamine has a molecular weight of 313.24 g/mol, XLogP of 3.57, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-N-(3-methoxy-2,2-dimethylcyclobutyl)-5-methylbenzene-1,4-diamine is sourced from PubChem (CID 114118687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).