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'}

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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).