N-[(3-bromo-4-methylphenyl)-(4-chloro-2-fluorophenyl)methyl]propan-1-amine

C17H18BrClFN — CID 105022696

IUPACN-[(3-bromo-4-methylphenyl)-(4-chloro-2-fluorophenyl)methyl]propan-1-amine
SMILESCCCNC(c1ccc(C)c(Br)c1)c1ccc(Cl)cc1F
InChIInChI=1S/C17H18BrClFN/c1-3-8-21-17(12-5-4-11(2)15(18)9-12)14-7-6-13(19)10-16(14)20/h4-7,9-10,17,21H,3,8H2,1-2H3
InChIKeyAGAPWUPAPKKMKO-UHFFFAOYSA-N
MW370.69 g/mol
LogP5.64
Rot. Bonds5

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

N-[(3-bromo-4-methylphenyl)-(4-chloro-2-fluorophenyl)methyl]propan-1-amine (PubChem CID 105022696) has the molecular formula C17H18BrClFN and a molecular weight of 370.69 g/mol. Its IUPAC name is N-[(3-bromo-4-methylphenyl)-(4-chloro-2-fluorophenyl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(3-bromo-4-methylphenyl)-(4-chloro-2-fluorophenyl)methyl]propan-1-amine
PubChem CID105022696
Molecular FormulaC17H18BrClFN
Molecular Weight370.69 g/mol
Exact Mass369.03
IUPAC NameN-[(3-bromo-4-methylphenyl)-(4-chloro-2-fluorophenyl)methyl]propan-1-amine
SMILESCCCNC(c1ccc(C)c(Br)c1)c1ccc(Cl)cc1F
InChIInChI=1S/C17H18BrClFN/c1-3-8-21-17(12-5-4-11(2)15(18)9-12)14-7-6-13(19)10-16(14)20/h4-7,9-10,17,21H,3,8H2,1-2H3
InChIKeyAGAPWUPAPKKMKO-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

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Related Compounds

N-[(4-chloro-2-fluorophenyl)-(4-fluorophenyl)methyl]propan-1-amine
CID 43494667
N-[(4-chloro-2-fluorophenyl)-(5-chloro-2-methylphenyl)methyl]propan-1-amine
CID 105022481
N-[(4-chloro-2-fluorophenyl)-(3,4-dimethylphenyl)methyl]ethanamine
CID 43487968
N-[(3-bromo-4-fluorophenyl)-(5-fluoro-2-methylphenyl)methyl]propan-1-amine
CID 79722695
N-[(4-bromo-3-fluorophenyl)-(4-chloro-2-fluorophenyl)methyl]ethanamine
CID 105022728
N-[(3-bromo-4-methylphenyl)-(3,4-dichlorophenyl)methyl]propan-1-amine
CID 81457977
N-[(4-bromo-3-chlorophenyl)-(4-chloro-2-fluorophenyl)methyl]ethanamine
CID 105022476
N-[(3-chloro-4-fluorophenyl)-(2,4-dichlorophenyl)methyl]propan-1-amine
CID 82874215
N-[(2-chloro-4-fluorophenyl)-(4-fluoro-3-methylphenyl)methyl]propan-1-amine
CID 63419672
N-[(3-chloro-4-fluorophenyl)-(2,4-dimethylphenyl)methyl]propan-1-amine
CID 63418754
N-[(3,5-dichlorophenyl)-(3-fluoro-4-methylphenyl)methyl]propan-1-amine
CID 107130464
N-[(4-chloro-2-fluorophenyl)-(2,6-dimethyl-3-pyridinyl)methyl]propan-1-amine
CID 105173619

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-4-methylphenyl)-(4-chloro-2-fluorophenyl)methyl]propan-1-amine?
The IUPAC name of N-[(3-bromo-4-methylphenyl)-(4-chloro-2-fluorophenyl)methyl]propan-1-amine (CID 105022696) is N-[(3-bromo-4-methylphenyl)-(4-chloro-2-fluorophenyl)methyl]propan-1-amine.
What is the SMILES notation for N-[(3-bromo-4-methylphenyl)-(4-chloro-2-fluorophenyl)methyl]propan-1-amine?
The canonical SMILES for N-[(3-bromo-4-methylphenyl)-(4-chloro-2-fluorophenyl)methyl]propan-1-amine is CCCNC(c1ccc(C)c(Br)c1)c1ccc(Cl)cc1F.
What is the InChIKey of N-[(3-bromo-4-methylphenyl)-(4-chloro-2-fluorophenyl)methyl]propan-1-amine?
The InChIKey is AGAPWUPAPKKMKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrClFN/c1-3-8-21-17(12-5-4-11(2)15(18)9-12)14-7-6-13(19)10-16(14)20/h4-7,9-10,17,21H,3,8H2,1-2H3.
What are the key properties of N-[(3-bromo-4-methylphenyl)-(4-chloro-2-fluorophenyl)methyl]propan-1-amine?
N-[(3-bromo-4-methylphenyl)-(4-chloro-2-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-[(3-bromo-4-methylphenyl)-(4-chloro-2-fluorophenyl)methyl]propan-1-amine is sourced from PubChem (CID 105022696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).