3-bromo-1-N-(1-methylcyclobutyl)benzene-1,2-diamine

C11H15BrN2 — CID 130577498

IUPAC3-bromo-1-N-(1-methylcyclobutyl)benzene-1,2-diamine
SMILESCC1(Nc2cccc(Br)c2N)CCC1
InChIInChI=1S/C11H15BrN2/c1-11(6-3-7-11)14-9-5-2-4-8(12)10(9)13/h2,4-5,14H,3,6-7,13H2,1H3
InChIKeyCPROZKDLQRUGPZ-UHFFFAOYSA-N
MW255.16 g/mol
LogP3.39
Rot. Bonds2

About 3-bromo-1-N-(1-methylcyclobutyl)benzene-1,2-diamine

3-bromo-1-N-(1-methylcyclobutyl)benzene-1,2-diamine (PubChem CID 130577498) has the molecular formula C11H15BrN2 and a molecular weight of 255.16 g/mol. Its IUPAC name is 3-bromo-1-N-(1-methylcyclobutyl)benzene-1,2-diamine.

Molecular Properties

Compound Name3-bromo-1-N-(1-methylcyclobutyl)benzene-1,2-diamine
PubChem CID130577498
Molecular FormulaC11H15BrN2
Molecular Weight255.16 g/mol
Exact Mass254.04
IUPAC Name3-bromo-1-N-(1-methylcyclobutyl)benzene-1,2-diamine
SMILESCC1(Nc2cccc(Br)c2N)CCC1
InChIInChI=1S/C11H15BrN2/c1-11(6-3-7-11)14-9-5-2-4-8(12)10(9)13/h2,4-5,14H,3,6-7,13H2,1H3
InChIKeyCPROZKDLQRUGPZ-UHFFFAOYSA-N
XLogP3.39
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.16
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-N-(1-methylcyclobutyl)benzene-1,2-diamine?
The IUPAC name of 3-bromo-1-N-(1-methylcyclobutyl)benzene-1,2-diamine (CID 130577498) is 3-bromo-1-N-(1-methylcyclobutyl)benzene-1,2-diamine.
What is the SMILES notation for 3-bromo-1-N-(1-methylcyclobutyl)benzene-1,2-diamine?
The canonical SMILES for 3-bromo-1-N-(1-methylcyclobutyl)benzene-1,2-diamine is CC1(Nc2cccc(Br)c2N)CCC1.
What is the InChIKey of 3-bromo-1-N-(1-methylcyclobutyl)benzene-1,2-diamine?
The InChIKey is CPROZKDLQRUGPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrN2/c1-11(6-3-7-11)14-9-5-2-4-8(12)10(9)13/h2,4-5,14H,3,6-7,13H2,1H3.
What are the key properties of 3-bromo-1-N-(1-methylcyclobutyl)benzene-1,2-diamine?
3-bromo-1-N-(1-methylcyclobutyl)benzene-1,2-diamine has a molecular weight of 255.16 g/mol, XLogP of 3.39, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-N-(1-methylcyclobutyl)benzene-1,2-diamine is sourced from PubChem (CID 130577498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).