1-N-[(2-bromophenyl)methyl]-3-methylbutane-1,3-diamine

C12H19BrN2 — CID 115200673

IUPAC1-N-[(2-bromophenyl)methyl]-3-methylbutane-1,3-diamine
SMILESCC(C)(N)CCNCc1ccccc1Br
InChIInChI=1S/C12H19BrN2/c1-12(2,14)7-8-15-9-10-5-3-4-6-11(10)13/h3-6,15H,7-9,14H2,1-2H3
InChIKeyODIBEDKSRGHMGB-UHFFFAOYSA-N
MW271.20 g/mol
LogP2.67
Rot. Bonds5

About 1-N-[(2-bromophenyl)methyl]-3-methylbutane-1,3-diamine

1-N-[(2-bromophenyl)methyl]-3-methylbutane-1,3-diamine (PubChem CID 115200673) has the molecular formula C12H19BrN2 and a molecular weight of 271.20 g/mol. Its IUPAC name is 1-N-[(2-bromophenyl)methyl]-3-methylbutane-1,3-diamine.

Molecular Properties

Compound Name1-N-[(2-bromophenyl)methyl]-3-methylbutane-1,3-diamine
PubChem CID115200673
Molecular FormulaC12H19BrN2
Molecular Weight271.20 g/mol
Exact Mass270.07
IUPAC Name1-N-[(2-bromophenyl)methyl]-3-methylbutane-1,3-diamine
SMILESCC(C)(N)CCNCc1ccccc1Br
InChIInChI=1S/C12H19BrN2/c1-12(2,14)7-8-15-9-10-5-3-4-6-11(10)13/h3-6,15H,7-9,14H2,1-2H3
InChIKeyODIBEDKSRGHMGB-UHFFFAOYSA-N
XLogP2.67
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.20
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-N-[(2-bromophenyl)methyl]-3-methylbutane-1,3-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-N-[(2-bromophenyl)methyl]-3-methylbutane-1,3-diamine?
The IUPAC name of 1-N-[(2-bromophenyl)methyl]-3-methylbutane-1,3-diamine (CID 115200673) is 1-N-[(2-bromophenyl)methyl]-3-methylbutane-1,3-diamine.
What is the SMILES notation for 1-N-[(2-bromophenyl)methyl]-3-methylbutane-1,3-diamine?
The canonical SMILES for 1-N-[(2-bromophenyl)methyl]-3-methylbutane-1,3-diamine is CC(C)(N)CCNCc1ccccc1Br.
What is the InChIKey of 1-N-[(2-bromophenyl)methyl]-3-methylbutane-1,3-diamine?
The InChIKey is ODIBEDKSRGHMGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19BrN2/c1-12(2,14)7-8-15-9-10-5-3-4-6-11(10)13/h3-6,15H,7-9,14H2,1-2H3.
What are the key properties of 1-N-[(2-bromophenyl)methyl]-3-methylbutane-1,3-diamine?
1-N-[(2-bromophenyl)methyl]-3-methylbutane-1,3-diamine has a molecular weight of 271.20 g/mol, XLogP of 2.67, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[(2-bromophenyl)methyl]-3-methylbutane-1,3-diamine is sourced from PubChem (CID 115200673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).