2-bromo-N-[1-(3,5-dimethylphenyl)ethyl]prop-2-en-1-amine

C13H18BrN — CID 115717133

IUPAC2-bromo-N-[1-(3,5-dimethylphenyl)ethyl]prop-2-en-1-amine
SMILESC=C(Br)CNC(C)c1cc(C)cc(C)c1
InChIInChI=1S/C13H18BrN/c1-9-5-10(2)7-13(6-9)12(4)15-8-11(3)14/h5-7,12,15H,3,8H2,1-2,4H3
InChIKeyLEXJMNSXPCRNAQ-UHFFFAOYSA-N
MW268.20 g/mol
LogP3.86
Rot. Bonds4

About 2-bromo-N-[1-(3,5-dimethylphenyl)ethyl]prop-2-en-1-amine

2-bromo-N-[1-(3,5-dimethylphenyl)ethyl]prop-2-en-1-amine (PubChem CID 115717133) has the molecular formula C13H18BrN and a molecular weight of 268.20 g/mol. Its IUPAC name is 2-bromo-N-[1-(3,5-dimethylphenyl)ethyl]prop-2-en-1-amine.

Molecular Properties

Compound Name2-bromo-N-[1-(3,5-dimethylphenyl)ethyl]prop-2-en-1-amine
PubChem CID115717133
Molecular FormulaC13H18BrN
Molecular Weight268.20 g/mol
Exact Mass267.06
IUPAC Name2-bromo-N-[1-(3,5-dimethylphenyl)ethyl]prop-2-en-1-amine
SMILESC=C(Br)CNC(C)c1cc(C)cc(C)c1
InChIInChI=1S/C13H18BrN/c1-9-5-10(2)7-13(6-9)12(4)15-8-11(3)14/h5-7,12,15H,3,8H2,1-2,4H3
InChIKeyLEXJMNSXPCRNAQ-UHFFFAOYSA-N
XLogP3.86
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.20
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze 2-bromo-N-[1-(3,5-dimethylphenyl)ethyl]prop-2-en-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

Related Compounds

2-bromo-N-[1-(4-fluoro-3,5-dimethylphenyl)ethyl]prop-2-en-1-amine
CID 115717337
2-bromo-N-[(1S)-1-(4-fluorophenyl)ethyl]prop-2-en-1-amine
CID 81348608
2-bromo-N-[1-[4-(2-methylpropyl)phenyl]ethyl]prop-2-en-1-amine
CID 113464994
3-[(1R)-1-(2-bromoprop-2-enylamino)ethyl]phenol
CID 124596699
(2S)-1-[[(1S)-1-(3,5-dimethylphenyl)ethyl]amino]propan-2-ol
CID 97357890
N-[1-(3,5-dimethylphenyl)ethyl]-3-methylbut-2-en-1-amine
CID 106180105
2-bromo-N-[1-(4-nitrophenyl)ethyl]prop-2-en-1-amine
CID 115717297
2-bromo-N-[1-(4-butylphenyl)ethyl]prop-2-en-1-amine
CID 113464993
N-[1-(1-benzofuran-2-yl)ethyl]-2-bromoprop-2-en-1-amine
CID 115717326
2-methylidene-N-[(1R)-1-(3-methylphenyl)ethyl]butan-1-amine
CID 81361301
4-[1-(3,5-dimethylphenyl)ethylamino]-3-methylbutan-1-ol
CID 81343196
2-bromo-N-[(1R)-1-thiophen-2-ylethyl]prop-2-en-1-amine
CID 81408877

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[1-(3,5-dimethylphenyl)ethyl]prop-2-en-1-amine?
The IUPAC name of 2-bromo-N-[1-(3,5-dimethylphenyl)ethyl]prop-2-en-1-amine (CID 115717133) is 2-bromo-N-[1-(3,5-dimethylphenyl)ethyl]prop-2-en-1-amine.
What is the SMILES notation for 2-bromo-N-[1-(3,5-dimethylphenyl)ethyl]prop-2-en-1-amine?
The canonical SMILES for 2-bromo-N-[1-(3,5-dimethylphenyl)ethyl]prop-2-en-1-amine is C=C(Br)CNC(C)c1cc(C)cc(C)c1.
What is the InChIKey of 2-bromo-N-[1-(3,5-dimethylphenyl)ethyl]prop-2-en-1-amine?
The InChIKey is LEXJMNSXPCRNAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrN/c1-9-5-10(2)7-13(6-9)12(4)15-8-11(3)14/h5-7,12,15H,3,8H2,1-2,4H3.
What are the key properties of 2-bromo-N-[1-(3,5-dimethylphenyl)ethyl]prop-2-en-1-amine?
2-bromo-N-[1-(3,5-dimethylphenyl)ethyl]prop-2-en-1-amine has a molecular weight of 268.20 g/mol, XLogP of 3.86, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[1-(3,5-dimethylphenyl)ethyl]prop-2-en-1-amine is sourced from PubChem (CID 115717133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).