N-[(2-bromo-4-fluorophenyl)-(2,3-dimethylphenyl)methyl]propan-1-amine

C18H21BrFN — CID 115850260

IUPACN-[(2-bromo-4-fluorophenyl)-(2,3-dimethylphenyl)methyl]propan-1-amine
SMILESCCCNC(c1ccc(F)cc1Br)c1cccc(C)c1C
InChIInChI=1S/C18H21BrFN/c1-4-10-21-18(15-7-5-6-12(2)13(15)3)16-9-8-14(20)11-17(16)19/h5-9,11,18,21H,4,10H2,1-3H3
InChIKeyMCHSAYLWRFVVFV-UHFFFAOYSA-N
MW350.28 g/mol
LogP5.29
Rot. Bonds5

About N-[(2-bromo-4-fluorophenyl)-(2,3-dimethylphenyl)methyl]propan-1-amine

N-[(2-bromo-4-fluorophenyl)-(2,3-dimethylphenyl)methyl]propan-1-amine (PubChem CID 115850260) has the molecular formula C18H21BrFN and a molecular weight of 350.28 g/mol. Its IUPAC name is N-[(2-bromo-4-fluorophenyl)-(2,3-dimethylphenyl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(2-bromo-4-fluorophenyl)-(2,3-dimethylphenyl)methyl]propan-1-amine
PubChem CID115850260
Molecular FormulaC18H21BrFN
Molecular Weight350.28 g/mol
Exact Mass349.08
IUPAC NameN-[(2-bromo-4-fluorophenyl)-(2,3-dimethylphenyl)methyl]propan-1-amine
SMILESCCCNC(c1ccc(F)cc1Br)c1cccc(C)c1C
InChIInChI=1S/C18H21BrFN/c1-4-10-21-18(15-7-5-6-12(2)13(15)3)16-9-8-14(20)11-17(16)19/h5-9,11,18,21H,4,10H2,1-3H3
InChIKeyMCHSAYLWRFVVFV-UHFFFAOYSA-N
XLogP5.29
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.28
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze N-[(2-bromo-4-fluorophenyl)-(2,3-dimethylphenyl)methyl]propan-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

N-[(2-bromo-4-fluorophenyl)-(2,5-difluorophenyl)methyl]propan-1-amine
CID 43495714
N-[(3-bromo-2-fluorophenyl)-(5-fluoro-2-methylphenyl)methyl]propan-1-amine
CID 106645482
N-[(2-bromo-4-fluorophenyl)-(3,5-dimethylphenyl)methyl]propan-1-amine
CID 115796443
N-[(2,4-difluorophenyl)-(2,3-dimethylphenyl)methyl]ethanamine
CID 43491064
N-[(3-bromo-2-methylphenyl)-(3-fluorophenyl)methyl]propan-1-amine
CID 115791846
N-[(3-bromo-5-methylthiophen-2-yl)-(2,3-dimethylphenyl)methyl]propan-1-amine
CID 65278365
N-[1-(2-bromo-4-fluorophenyl)-2-(2-methylphenyl)ethyl]propan-1-amine
CID 63528107
N-[(2-bromophenyl)-(2,3-difluoro-4-methylphenyl)methyl]propan-1-amine
CID 107513248
N-[(2-chloro-5-fluorophenyl)-(2-fluoro-3-methylphenyl)methyl]propan-1-amine
CID 105397260
N-[(3-chloro-2-methylphenyl)-(2,3-dimethylphenyl)methyl]propan-1-amine
CID 107102258
N-[(2-chloro-3-fluorophenyl)-(2,4-difluorophenyl)methyl]propan-1-amine
CID 81454841
N-[(2-chloro-5-fluorophenyl)-(2,3-dimethylphenyl)methyl]ethanamine
CID 105397113

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromo-4-fluorophenyl)-(2,3-dimethylphenyl)methyl]propan-1-amine?
The IUPAC name of N-[(2-bromo-4-fluorophenyl)-(2,3-dimethylphenyl)methyl]propan-1-amine (CID 115850260) is N-[(2-bromo-4-fluorophenyl)-(2,3-dimethylphenyl)methyl]propan-1-amine.
What is the SMILES notation for N-[(2-bromo-4-fluorophenyl)-(2,3-dimethylphenyl)methyl]propan-1-amine?
The canonical SMILES for N-[(2-bromo-4-fluorophenyl)-(2,3-dimethylphenyl)methyl]propan-1-amine is CCCNC(c1ccc(F)cc1Br)c1cccc(C)c1C.
What is the InChIKey of N-[(2-bromo-4-fluorophenyl)-(2,3-dimethylphenyl)methyl]propan-1-amine?
The InChIKey is MCHSAYLWRFVVFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrFN/c1-4-10-21-18(15-7-5-6-12(2)13(15)3)16-9-8-14(20)11-17(16)19/h5-9,11,18,21H,4,10H2,1-3H3.
What are the key properties of N-[(2-bromo-4-fluorophenyl)-(2,3-dimethylphenyl)methyl]propan-1-amine?
N-[(2-bromo-4-fluorophenyl)-(2,3-dimethylphenyl)methyl]propan-1-amine has a molecular weight of 350.28 g/mol, XLogP of 5.29, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromo-4-fluorophenyl)-(2,3-dimethylphenyl)methyl]propan-1-amine is sourced from PubChem (CID 115850260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).