N-benzyl-N-(2-bromoethyl)-3-methylpyridin-2-amine

C15H17BrN2 — CID 80675179

IUPACN-benzyl-N-(2-bromoethyl)-3-methylpyridin-2-amine
SMILESCc1cccnc1N(CCBr)Cc1ccccc1
InChIInChI=1S/C15H17BrN2/c1-13-6-5-10-17-15(13)18(11-9-16)12-14-7-3-2-4-8-14/h2-8,10H,9,11-12H2,1H3
InChIKeyVROJPLJVOYEKMT-UHFFFAOYSA-N
MW305.22 g/mol
LogP3.79
Rot. Bonds5

About N-benzyl-N-(2-bromoethyl)-3-methylpyridin-2-amine

N-benzyl-N-(2-bromoethyl)-3-methylpyridin-2-amine (PubChem CID 80675179) has the molecular formula C15H17BrN2 and a molecular weight of 305.22 g/mol. Its IUPAC name is N-benzyl-N-(2-bromoethyl)-3-methylpyridin-2-amine.

Molecular Properties

Compound NameN-benzyl-N-(2-bromoethyl)-3-methylpyridin-2-amine
PubChem CID80675179
Molecular FormulaC15H17BrN2
Molecular Weight305.22 g/mol
Exact Mass304.06
IUPAC NameN-benzyl-N-(2-bromoethyl)-3-methylpyridin-2-amine
SMILESCc1cccnc1N(CCBr)Cc1ccccc1
InChIInChI=1S/C15H17BrN2/c1-13-6-5-10-17-15(13)18(11-9-16)12-14-7-3-2-4-8-14/h2-8,10H,9,11-12H2,1H3
InChIKeyVROJPLJVOYEKMT-UHFFFAOYSA-N
XLogP3.79
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.22
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-benzyl-N-(2-bromoethyl)-3-methylpyridin-2-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 N-benzyl-N-(2-bromoethyl)-3-methylpyridin-2-amine?
The IUPAC name of N-benzyl-N-(2-bromoethyl)-3-methylpyridin-2-amine (CID 80675179) is N-benzyl-N-(2-bromoethyl)-3-methylpyridin-2-amine.
What is the SMILES notation for N-benzyl-N-(2-bromoethyl)-3-methylpyridin-2-amine?
The canonical SMILES for N-benzyl-N-(2-bromoethyl)-3-methylpyridin-2-amine is Cc1cccnc1N(CCBr)Cc1ccccc1.
What is the InChIKey of N-benzyl-N-(2-bromoethyl)-3-methylpyridin-2-amine?
The InChIKey is VROJPLJVOYEKMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrN2/c1-13-6-5-10-17-15(13)18(11-9-16)12-14-7-3-2-4-8-14/h2-8,10H,9,11-12H2,1H3.
What are the key properties of N-benzyl-N-(2-bromoethyl)-3-methylpyridin-2-amine?
N-benzyl-N-(2-bromoethyl)-3-methylpyridin-2-amine has a molecular weight of 305.22 g/mol, XLogP of 3.79, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-(2-bromoethyl)-3-methylpyridin-2-amine is sourced from PubChem (CID 80675179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).