2-(2-bromophenyl)-3-methyl-N-propylhexan-1-amine

C16H26BrN — CID 114012929

IUPAC2-(2-bromophenyl)-3-methyl-N-propylhexan-1-amine
SMILESCCCNCC(c1ccccc1Br)C(C)CCC
InChIInChI=1S/C16H26BrN/c1-4-8-13(3)15(12-18-11-5-2)14-9-6-7-10-16(14)17/h6-7,9-10,13,15,18H,4-5,8,11-12H2,1-3H3
InChIKeyBJRBPWVTPDKKAR-UHFFFAOYSA-N
MW312.30 g/mol
LogP4.97
Rot. Bonds8

About 2-(2-bromophenyl)-3-methyl-N-propylhexan-1-amine

2-(2-bromophenyl)-3-methyl-N-propylhexan-1-amine (PubChem CID 114012929) has the molecular formula C16H26BrN and a molecular weight of 312.30 g/mol. Its IUPAC name is 2-(2-bromophenyl)-3-methyl-N-propylhexan-1-amine.

Molecular Properties

Compound Name2-(2-bromophenyl)-3-methyl-N-propylhexan-1-amine
PubChem CID114012929
Molecular FormulaC16H26BrN
Molecular Weight312.30 g/mol
Exact Mass311.12
IUPAC Name2-(2-bromophenyl)-3-methyl-N-propylhexan-1-amine
SMILESCCCNCC(c1ccccc1Br)C(C)CCC
InChIInChI=1S/C16H26BrN/c1-4-8-13(3)15(12-18-11-5-2)14-9-6-7-10-16(14)17/h6-7,9-10,13,15,18H,4-5,8,11-12H2,1-3H3
InChIKeyBJRBPWVTPDKKAR-UHFFFAOYSA-N
XLogP4.97
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.30
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-(2-bromophenyl)-3-methyl-N-propylhexan-1-amine 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 2-(2-bromophenyl)-3-methyl-N-propylhexan-1-amine?
The IUPAC name of 2-(2-bromophenyl)-3-methyl-N-propylhexan-1-amine (CID 114012929) is 2-(2-bromophenyl)-3-methyl-N-propylhexan-1-amine.
What is the SMILES notation for 2-(2-bromophenyl)-3-methyl-N-propylhexan-1-amine?
The canonical SMILES for 2-(2-bromophenyl)-3-methyl-N-propylhexan-1-amine is CCCNCC(c1ccccc1Br)C(C)CCC.
What is the InChIKey of 2-(2-bromophenyl)-3-methyl-N-propylhexan-1-amine?
The InChIKey is BJRBPWVTPDKKAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26BrN/c1-4-8-13(3)15(12-18-11-5-2)14-9-6-7-10-16(14)17/h6-7,9-10,13,15,18H,4-5,8,11-12H2,1-3H3.
What are the key properties of 2-(2-bromophenyl)-3-methyl-N-propylhexan-1-amine?
2-(2-bromophenyl)-3-methyl-N-propylhexan-1-amine has a molecular weight of 312.30 g/mol, XLogP of 4.97, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromophenyl)-3-methyl-N-propylhexan-1-amine is sourced from PubChem (CID 114012929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).