N-[(2-bromophenyl)-(3,4-dichlorophenyl)methyl]propan-1-amine

C16H16BrCl2N — CID 43497591

IUPACN-[(2-bromophenyl)-(3,4-dichlorophenyl)methyl]propan-1-amine
SMILESCCCNC(c1ccc(Cl)c(Cl)c1)c1ccccc1Br
InChIInChI=1S/C16H16BrCl2N/c1-2-9-20-16(12-5-3-4-6-13(12)17)11-7-8-14(18)15(19)10-11/h3-8,10,16,20H,2,9H2,1H3
InChIKeyMKKSLONQNRGWQC-UHFFFAOYSA-N
MW373.12 g/mol
LogP5.84
Rot. Bonds5

About N-[(2-bromophenyl)-(3,4-dichlorophenyl)methyl]propan-1-amine

N-[(2-bromophenyl)-(3,4-dichlorophenyl)methyl]propan-1-amine (PubChem CID 43497591) has the molecular formula C16H16BrCl2N and a molecular weight of 373.12 g/mol. Its IUPAC name is N-[(2-bromophenyl)-(3,4-dichlorophenyl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(2-bromophenyl)-(3,4-dichlorophenyl)methyl]propan-1-amine
PubChem CID43497591
Molecular FormulaC16H16BrCl2N
Molecular Weight373.12 g/mol
Exact Mass370.98
IUPAC NameN-[(2-bromophenyl)-(3,4-dichlorophenyl)methyl]propan-1-amine
SMILESCCCNC(c1ccc(Cl)c(Cl)c1)c1ccccc1Br
InChIInChI=1S/C16H16BrCl2N/c1-2-9-20-16(12-5-3-4-6-13(12)17)11-7-8-14(18)15(19)10-11/h3-8,10,16,20H,2,9H2,1H3
InChIKeyMKKSLONQNRGWQC-UHFFFAOYSA-N
XLogP5.84
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.12
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

N-[(2-bromophenyl)-(3,4-dichlorophenyl)methyl]ethanamine
CID 43492861
N-[(3-bromo-4-methylphenyl)-(3,4-dichlorophenyl)methyl]propan-1-amine
CID 81457977
N-[(4-bromo-3-chlorophenyl)-(2,3-dichlorophenyl)methyl]propan-1-amine
CID 115851464
N-[(2-bromophenyl)-(2-chloro-4,5-dimethylphenyl)methyl]propan-1-amine
CID 115484144
N-[(2-bromophenyl)-pyrimidin-5-ylmethyl]propan-1-amine
CID 62491898
N-[(2-bromophenyl)-(5-methyl-3-pyridinyl)methyl]propan-1-amine
CID 115374411
N-[(2-bromo-3-methylphenyl)-(3-chloro-4-methylphenyl)methyl]propan-1-amine
CID 107985618
N-[(3,4-dichlorophenyl)-(2,4-dimethylphenyl)methyl]propan-1-amine
CID 43495535
N-[(3,4-dichlorophenyl)-(4-fluorophenyl)methyl]propan-1-amine
CID 43494689
N-[(4-bromo-3-methylphenyl)-(2-methylphenyl)methyl]propan-1-amine
CID 115794619
N-[(2-bromophenyl)-(3-chlorothiophen-2-yl)methyl]propan-1-amine
CID 80529530
N-[(3-bromo-4-chlorophenyl)-(2-chloro-5-fluorophenyl)methyl]propan-1-amine
CID 105395392

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromophenyl)-(3,4-dichlorophenyl)methyl]propan-1-amine?
The IUPAC name of N-[(2-bromophenyl)-(3,4-dichlorophenyl)methyl]propan-1-amine (CID 43497591) is N-[(2-bromophenyl)-(3,4-dichlorophenyl)methyl]propan-1-amine.
What is the SMILES notation for N-[(2-bromophenyl)-(3,4-dichlorophenyl)methyl]propan-1-amine?
The canonical SMILES for N-[(2-bromophenyl)-(3,4-dichlorophenyl)methyl]propan-1-amine is CCCNC(c1ccc(Cl)c(Cl)c1)c1ccccc1Br.
What is the InChIKey of N-[(2-bromophenyl)-(3,4-dichlorophenyl)methyl]propan-1-amine?
The InChIKey is MKKSLONQNRGWQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrCl2N/c1-2-9-20-16(12-5-3-4-6-13(12)17)11-7-8-14(18)15(19)10-11/h3-8,10,16,20H,2,9H2,1H3.
What are the key properties of N-[(2-bromophenyl)-(3,4-dichlorophenyl)methyl]propan-1-amine?
N-[(2-bromophenyl)-(3,4-dichlorophenyl)methyl]propan-1-amine has a molecular weight of 373.12 g/mol, XLogP of 5.84, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromophenyl)-(3,4-dichlorophenyl)methyl]propan-1-amine is sourced from PubChem (CID 43497591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).