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

C18H21BrClN — CID 107985618

IUPACN-[(2-bromo-3-methylphenyl)-(3-chloro-4-methylphenyl)methyl]propan-1-amine
SMILESCCCNC(c1ccc(C)c(Cl)c1)c1cccc(C)c1Br
InChIInChI=1S/C18H21BrClN/c1-4-10-21-18(14-9-8-12(2)16(20)11-14)15-7-5-6-13(3)17(15)19/h5-9,11,18,21H,4,10H2,1-3H3
InChIKeyANOLMIPFVFADDY-UHFFFAOYSA-N
MW366.73 g/mol
LogP5.81
Rot. Bonds5

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

N-[(2-bromo-3-methylphenyl)-(3-chloro-4-methylphenyl)methyl]propan-1-amine (PubChem CID 107985618) has the molecular formula C18H21BrClN and a molecular weight of 366.73 g/mol. Its IUPAC name is N-[(2-bromo-3-methylphenyl)-(3-chloro-4-methylphenyl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(2-bromo-3-methylphenyl)-(3-chloro-4-methylphenyl)methyl]propan-1-amine
PubChem CID107985618
Molecular FormulaC18H21BrClN
Molecular Weight366.73 g/mol
Exact Mass365.05
IUPAC NameN-[(2-bromo-3-methylphenyl)-(3-chloro-4-methylphenyl)methyl]propan-1-amine
SMILESCCCNC(c1ccc(C)c(Cl)c1)c1cccc(C)c1Br
InChIInChI=1S/C18H21BrClN/c1-4-10-21-18(14-9-8-12(2)16(20)11-14)15-7-5-6-13(3)17(15)19/h5-9,11,18,21H,4,10H2,1-3H3
InChIKeyANOLMIPFVFADDY-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-[(3-chloro-4-methylphenyl)-(2-fluoro-3-methylphenyl)methyl]propan-1-amine
CID 107560858
N-[(4-bromo-3-methylphenyl)-(2-methylphenyl)methyl]propan-1-amine
CID 115794619
N-[(2-bromo-3-methylphenyl)-(5-methylthiophen-3-yl)methyl]propan-1-amine
CID 107985069
N-[(2-bromo-3-methylphenyl)-(furan-3-yl)methyl]propan-1-amine
CID 114024207
N-[(4-bromo-3-chlorophenyl)-(2,3-dichlorophenyl)methyl]propan-1-amine
CID 115851464
N-[(2-bromo-3-methylphenyl)-(3-chlorophenyl)methyl]ethanamine
CID 107984777
N-[(2-bromophenyl)-(3,4-dichlorophenyl)methyl]propan-1-amine
CID 43497591
N-[(3-chloro-4-methylphenyl)-(2-methoxy-3-pyridinyl)methyl]propan-1-amine
CID 107561571
N-[(3-chlorophenyl)-(2-methylphenyl)methyl]propan-1-amine
CID 60819696
N-[1-(2-bromo-3-methylphenyl)ethyl]propan-1-amine
CID 107984713
N-[(3-bromo-4-methylphenyl)-(3,4-dichlorophenyl)methyl]propan-1-amine
CID 81457977
N-[(4-chloro-3-methoxyphenyl)-(2-methylphenyl)methyl]propan-1-amine
CID 79700808

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromo-3-methylphenyl)-(3-chloro-4-methylphenyl)methyl]propan-1-amine?
The IUPAC name of N-[(2-bromo-3-methylphenyl)-(3-chloro-4-methylphenyl)methyl]propan-1-amine (CID 107985618) is N-[(2-bromo-3-methylphenyl)-(3-chloro-4-methylphenyl)methyl]propan-1-amine.
What is the SMILES notation for N-[(2-bromo-3-methylphenyl)-(3-chloro-4-methylphenyl)methyl]propan-1-amine?
The canonical SMILES for N-[(2-bromo-3-methylphenyl)-(3-chloro-4-methylphenyl)methyl]propan-1-amine is CCCNC(c1ccc(C)c(Cl)c1)c1cccc(C)c1Br.
What is the InChIKey of N-[(2-bromo-3-methylphenyl)-(3-chloro-4-methylphenyl)methyl]propan-1-amine?
The InChIKey is ANOLMIPFVFADDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrClN/c1-4-10-21-18(14-9-8-12(2)16(20)11-14)15-7-5-6-13(3)17(15)19/h5-9,11,18,21H,4,10H2,1-3H3.
What are the key properties of N-[(2-bromo-3-methylphenyl)-(3-chloro-4-methylphenyl)methyl]propan-1-amine?
N-[(2-bromo-3-methylphenyl)-(3-chloro-4-methylphenyl)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-bromo-3-methylphenyl)-(3-chloro-4-methylphenyl)methyl]propan-1-amine is sourced from PubChem (CID 107985618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).