N-[(3-bromo-4-methylphenyl)-(3,4-dichlorophenyl)methyl]propan-1-amine

C17H18BrCl2N — CID 81457977

IUPACN-[(3-bromo-4-methylphenyl)-(3,4-dichlorophenyl)methyl]propan-1-amine
SMILESCCCNC(c1ccc(Cl)c(Cl)c1)c1ccc(C)c(Br)c1
InChIInChI=1S/C17H18BrCl2N/c1-3-8-21-17(12-5-4-11(2)14(18)9-12)13-6-7-15(19)16(20)10-13/h4-7,9-10,17,21H,3,8H2,1-2H3
InChIKeyWZAQFWWATHCYJY-UHFFFAOYSA-N
MW387.15 g/mol
LogP6.15
Rot. Bonds5

About N-[(3-bromo-4-methylphenyl)-(3,4-dichlorophenyl)methyl]propan-1-amine

N-[(3-bromo-4-methylphenyl)-(3,4-dichlorophenyl)methyl]propan-1-amine (PubChem CID 81457977) has the molecular formula C17H18BrCl2N and a molecular weight of 387.15 g/mol. Its IUPAC name is N-[(3-bromo-4-methylphenyl)-(3,4-dichlorophenyl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(3-bromo-4-methylphenyl)-(3,4-dichlorophenyl)methyl]propan-1-amine
PubChem CID81457977
Molecular FormulaC17H18BrCl2N
Molecular Weight387.15 g/mol
Exact Mass385.00
IUPAC NameN-[(3-bromo-4-methylphenyl)-(3,4-dichlorophenyl)methyl]propan-1-amine
SMILESCCCNC(c1ccc(Cl)c(Cl)c1)c1ccc(C)c(Br)c1
InChIInChI=1S/C17H18BrCl2N/c1-3-8-21-17(12-5-4-11(2)14(18)9-12)13-6-7-15(19)16(20)10-13/h4-7,9-10,17,21H,3,8H2,1-2H3
InChIKeyWZAQFWWATHCYJY-UHFFFAOYSA-N
XLogP6.15
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.15
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

N-[(3,4-dichlorophenyl)-(3-fluoro-4-methylphenyl)methyl]propan-1-amine
CID 43497580
N-[(3,4-dichlorophenyl)-(4-fluorophenyl)methyl]propan-1-amine
CID 43494689
N-[(2-bromophenyl)-(3,4-dichlorophenyl)methyl]propan-1-amine
CID 43497591
N-[(5-bromo-4-methylthiophen-2-yl)-(3,4-dichlorophenyl)methyl]propan-1-amine
CID 79982180
N-[(3-bromo-4-chlorophenyl)-(6-methyl-3-pyridinyl)methyl]propan-1-amine
CID 115567849
N-[(4-bromo-3-chlorophenyl)-(3-fluoro-4-methylphenyl)methyl]propan-1-amine
CID 107130155
N-[(3,4-dichlorophenyl)-(2,4-dimethylphenyl)methyl]propan-1-amine
CID 43495535
N-[(3-bromo-4-methylphenyl)-(4-chloro-2-fluorophenyl)methyl]propan-1-amine
CID 105022696
2-bromo-4-[chloro-(3,4-dichlorophenyl)methyl]-1-methylbenzene
CID 81476163
N-[(3-bromo-4-methylphenyl)-(5-methoxy-3-pyridinyl)methyl]propan-1-amine
CID 105026163
N-[(4-bromo-3-chlorophenyl)-(4-methyl-3-pyridinyl)methyl]propan-1-amine
CID 105006637
N-[(3-bromo-4-chlorophenyl)-(3,4-dimethylphenyl)methyl]ethanamine
CID 115567471

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-4-methylphenyl)-(3,4-dichlorophenyl)methyl]propan-1-amine?
The IUPAC name of N-[(3-bromo-4-methylphenyl)-(3,4-dichlorophenyl)methyl]propan-1-amine (CID 81457977) is N-[(3-bromo-4-methylphenyl)-(3,4-dichlorophenyl)methyl]propan-1-amine.
What is the SMILES notation for N-[(3-bromo-4-methylphenyl)-(3,4-dichlorophenyl)methyl]propan-1-amine?
The canonical SMILES for N-[(3-bromo-4-methylphenyl)-(3,4-dichlorophenyl)methyl]propan-1-amine is CCCNC(c1ccc(Cl)c(Cl)c1)c1ccc(C)c(Br)c1.
What is the InChIKey of N-[(3-bromo-4-methylphenyl)-(3,4-dichlorophenyl)methyl]propan-1-amine?
The InChIKey is WZAQFWWATHCYJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrCl2N/c1-3-8-21-17(12-5-4-11(2)14(18)9-12)13-6-7-15(19)16(20)10-13/h4-7,9-10,17,21H,3,8H2,1-2H3.
What are the key properties of N-[(3-bromo-4-methylphenyl)-(3,4-dichlorophenyl)methyl]propan-1-amine?
N-[(3-bromo-4-methylphenyl)-(3,4-dichlorophenyl)methyl]propan-1-amine has a molecular weight of 387.15 g/mol, XLogP of 6.15, 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)-(3,4-dichlorophenyl)methyl]propan-1-amine is sourced from PubChem (CID 81457977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).