N-[(2-bromophenyl)-(2-chloro-4,5-dimethylphenyl)methyl]propan-1-amine

C18H21BrClN — CID 115484144

IUPACN-[(2-bromophenyl)-(2-chloro-4,5-dimethylphenyl)methyl]propan-1-amine
SMILESCCCNC(c1cc(C)c(C)cc1Cl)c1ccccc1Br
InChIInChI=1S/C18H21BrClN/c1-4-9-21-18(14-7-5-6-8-16(14)19)15-10-12(2)13(3)11-17(15)20/h5-8,10-11,18,21H,4,9H2,1-3H3
InChIKeyQKKGDROEIYWAKT-UHFFFAOYSA-N
MW366.73 g/mol
LogP5.81
Rot. Bonds5

About N-[(2-bromophenyl)-(2-chloro-4,5-dimethylphenyl)methyl]propan-1-amine

N-[(2-bromophenyl)-(2-chloro-4,5-dimethylphenyl)methyl]propan-1-amine (PubChem CID 115484144) has the molecular formula C18H21BrClN and a molecular weight of 366.73 g/mol. Its IUPAC name is N-[(2-bromophenyl)-(2-chloro-4,5-dimethylphenyl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(2-bromophenyl)-(2-chloro-4,5-dimethylphenyl)methyl]propan-1-amine
PubChem CID115484144
Molecular FormulaC18H21BrClN
Molecular Weight366.73 g/mol
Exact Mass365.05
IUPAC NameN-[(2-bromophenyl)-(2-chloro-4,5-dimethylphenyl)methyl]propan-1-amine
SMILESCCCNC(c1cc(C)c(C)cc1Cl)c1ccccc1Br
InChIInChI=1S/C18H21BrClN/c1-4-9-21-18(14-7-5-6-8-16(14)19)15-10-12(2)13(3)11-17(15)20/h5-8,10-11,18,21H,4,9H2,1-3H3
InChIKeyQKKGDROEIYWAKT-UHFFFAOYSA-N
XLogP5.81
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.73
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

N-[(2-chloro-4,5-dimethylphenyl)-(2-methylphenyl)methyl]propan-1-amine
CID 115484214
N-[(2-bromophenyl)-(2,5-dibromo-4-methylphenyl)methyl]propan-1-amine
CID 81473765
N-[(2-chloro-4,5-dimethylphenyl)-(2-methylfuran-3-yl)methyl]propan-1-amine
CID 115484143
N-[(2-bromophenyl)-(3,4-dichlorophenyl)methyl]propan-1-amine
CID 43497591
N-[(2-bromophenyl)-(2,3-difluoro-4-methylphenyl)methyl]propan-1-amine
CID 107513248
N-[(2-bromophenyl)-(3-chlorothiophen-2-yl)methyl]propan-1-amine
CID 80529530
N-[(5-bromo-4-methylthiophen-2-yl)-(2-bromophenyl)methyl]propan-1-amine
CID 79992525
N-[(3-bromo-2-fluorophenyl)-(2-bromophenyl)methyl]propan-1-amine
CID 106645447
N-[(2-chloro-4,5-dimethylphenyl)-(3-methylfuran-2-yl)methyl]propan-1-amine
CID 115484217
N-[1-(2-chloro-4,5-dimethylphenyl)-2-phenylethyl]propan-1-amine
CID 115484151
N-[(5-bromo-2-chlorophenyl)-(2-fluorophenyl)methyl]propan-1-amine
CID 115828061
N-[(2-bromophenyl)-(5-methyl-3-pyridinyl)methyl]propan-1-amine
CID 115374411

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromophenyl)-(2-chloro-4,5-dimethylphenyl)methyl]propan-1-amine?
The IUPAC name of N-[(2-bromophenyl)-(2-chloro-4,5-dimethylphenyl)methyl]propan-1-amine (CID 115484144) is N-[(2-bromophenyl)-(2-chloro-4,5-dimethylphenyl)methyl]propan-1-amine.
What is the SMILES notation for N-[(2-bromophenyl)-(2-chloro-4,5-dimethylphenyl)methyl]propan-1-amine?
The canonical SMILES for N-[(2-bromophenyl)-(2-chloro-4,5-dimethylphenyl)methyl]propan-1-amine is CCCNC(c1cc(C)c(C)cc1Cl)c1ccccc1Br.
What is the InChIKey of N-[(2-bromophenyl)-(2-chloro-4,5-dimethylphenyl)methyl]propan-1-amine?
The InChIKey is QKKGDROEIYWAKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrClN/c1-4-9-21-18(14-7-5-6-8-16(14)19)15-10-12(2)13(3)11-17(15)20/h5-8,10-11,18,21H,4,9H2,1-3H3.
What are the key properties of N-[(2-bromophenyl)-(2-chloro-4,5-dimethylphenyl)methyl]propan-1-amine?
N-[(2-bromophenyl)-(2-chloro-4,5-dimethylphenyl)methyl]propan-1-amine has a molecular weight of 366.73 g/mol, XLogP of 5.81, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromophenyl)-(2-chloro-4,5-dimethylphenyl)methyl]propan-1-amine is sourced from PubChem (CID 115484144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).