N-[(5-bromo-2-methylphenyl)-(2-chloro-5-fluorophenyl)methyl]propan-1-amine

C17H18BrClFN — CID 105397007

IUPACN-[(5-bromo-2-methylphenyl)-(2-chloro-5-fluorophenyl)methyl]propan-1-amine
SMILESCCCNC(c1cc(Br)ccc1C)c1cc(F)ccc1Cl
InChIInChI=1S/C17H18BrClFN/c1-3-8-21-17(14-9-12(18)5-4-11(14)2)15-10-13(20)6-7-16(15)19/h4-7,9-10,17,21H,3,8H2,1-2H3
InChIKeyVQACHZJDGIXSBL-UHFFFAOYSA-N
MW370.69 g/mol
LogP5.64
Rot. Bonds5

About N-[(5-bromo-2-methylphenyl)-(2-chloro-5-fluorophenyl)methyl]propan-1-amine

N-[(5-bromo-2-methylphenyl)-(2-chloro-5-fluorophenyl)methyl]propan-1-amine (PubChem CID 105397007) has the molecular formula C17H18BrClFN and a molecular weight of 370.69 g/mol. Its IUPAC name is N-[(5-bromo-2-methylphenyl)-(2-chloro-5-fluorophenyl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(5-bromo-2-methylphenyl)-(2-chloro-5-fluorophenyl)methyl]propan-1-amine
PubChem CID105397007
Molecular FormulaC17H18BrClFN
Molecular Weight370.69 g/mol
Exact Mass369.03
IUPAC NameN-[(5-bromo-2-methylphenyl)-(2-chloro-5-fluorophenyl)methyl]propan-1-amine
SMILESCCCNC(c1cc(Br)ccc1C)c1cc(F)ccc1Cl
InChIInChI=1S/C17H18BrClFN/c1-3-8-21-17(14-9-12(18)5-4-11(14)2)15-10-13(20)6-7-16(15)19/h4-7,9-10,17,21H,3,8H2,1-2H3
InChIKeyVQACHZJDGIXSBL-UHFFFAOYSA-N
XLogP5.64
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.69
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze N-[(5-bromo-2-methylphenyl)-(2-chloro-5-fluorophenyl)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-[(5-bromo-2-chlorophenyl)-(2,5-difluorophenyl)methyl]propan-1-amine
CID 43495638
N-[(4-bromo-2-chlorophenyl)-(2-chloro-5-fluorophenyl)methyl]propan-1-amine
CID 105397412
N-[(5-bromo-2-fluorophenyl)-(5-fluoro-2-methylphenyl)methyl]propan-1-amine
CID 79723126
N-[(5-bromo-2-methylphenyl)-(4-fluorophenyl)methyl]propan-1-amine
CID 65307696
N-[(5-bromo-2-chlorophenyl)-(3-fluoro-4-methylphenyl)methyl]propan-1-amine
CID 107130343
N-[(2-bromo-5-fluorophenyl)-(2,5-dibromophenyl)methyl]propan-1-amine
CID 43495349
N-[(5-bromo-2-chlorophenyl)-(2-fluorophenyl)methyl]propan-1-amine
CID 115828061
N-[(2-chloro-5-fluorophenyl)-(2,5-dichlorophenyl)methyl]propan-1-amine
CID 105397398
N-[(2-chloro-5-fluorophenyl)-(2-fluoro-3-methylphenyl)methyl]propan-1-amine
CID 105397260
N-[(5-chloro-2-fluorophenyl)-(5-fluoro-2-methylphenyl)methyl]propan-1-amine
CID 114886623
N-[(4-chlorophenyl)-(5-fluoro-2-methylphenyl)methyl]propan-1-amine
CID 63414114
N-[(3-chloro-2-fluorophenyl)-(5-fluoro-2-methylphenyl)methyl]propan-1-amine
CID 64715289

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-2-methylphenyl)-(2-chloro-5-fluorophenyl)methyl]propan-1-amine?
The IUPAC name of N-[(5-bromo-2-methylphenyl)-(2-chloro-5-fluorophenyl)methyl]propan-1-amine (CID 105397007) is N-[(5-bromo-2-methylphenyl)-(2-chloro-5-fluorophenyl)methyl]propan-1-amine.
What is the SMILES notation for N-[(5-bromo-2-methylphenyl)-(2-chloro-5-fluorophenyl)methyl]propan-1-amine?
The canonical SMILES for N-[(5-bromo-2-methylphenyl)-(2-chloro-5-fluorophenyl)methyl]propan-1-amine is CCCNC(c1cc(Br)ccc1C)c1cc(F)ccc1Cl.
What is the InChIKey of N-[(5-bromo-2-methylphenyl)-(2-chloro-5-fluorophenyl)methyl]propan-1-amine?
The InChIKey is VQACHZJDGIXSBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrClFN/c1-3-8-21-17(14-9-12(18)5-4-11(14)2)15-10-13(20)6-7-16(15)19/h4-7,9-10,17,21H,3,8H2,1-2H3.
What are the key properties of N-[(5-bromo-2-methylphenyl)-(2-chloro-5-fluorophenyl)methyl]propan-1-amine?
N-[(5-bromo-2-methylphenyl)-(2-chloro-5-fluorophenyl)methyl]propan-1-amine has a molecular weight of 370.69 g/mol, XLogP of 5.64, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-2-methylphenyl)-(2-chloro-5-fluorophenyl)methyl]propan-1-amine is sourced from PubChem (CID 105397007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).