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

C16H16BrCl2N — CID 43497558

IUPACN-[(3-bromophenyl)-(3,4-dichlorophenyl)methyl]propan-1-amine
SMILESCCCNC(c1cccc(Br)c1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C16H16BrCl2N/c1-2-8-20-16(11-4-3-5-13(17)9-11)12-6-7-14(18)15(19)10-12/h3-7,9-10,16,20H,2,8H2,1H3
InChIKeyZCYQTZQGWQTUEB-UHFFFAOYSA-N
MW373.12 g/mol
LogP5.84
Rot. Bonds5

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

N-[(3-bromophenyl)-(3,4-dichlorophenyl)methyl]propan-1-amine (PubChem CID 43497558) has the molecular formula C16H16BrCl2N and a molecular weight of 373.12 g/mol. Its IUPAC name is N-[(3-bromophenyl)-(3,4-dichlorophenyl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(3-bromophenyl)-(3,4-dichlorophenyl)methyl]propan-1-amine
PubChem CID43497558
Molecular FormulaC16H16BrCl2N
Molecular Weight373.12 g/mol
Exact Mass370.98
IUPAC NameN-[(3-bromophenyl)-(3,4-dichlorophenyl)methyl]propan-1-amine
SMILESCCCNC(c1cccc(Br)c1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C16H16BrCl2N/c1-2-8-20-16(11-4-3-5-13(17)9-11)12-6-7-14(18)15(19)10-12/h3-7,9-10,16,20H,2,8H2,1H3
InChIKeyZCYQTZQGWQTUEB-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

[2-(3,4-Dichloro-phenyl)-1-methyl-ethyl]-(3-phenyl-propyl)-amine
CID 15061899
N-[(3-bromo-4-chlorophenyl)methyl]-N-(2-phenylethyl)piperidin-4-amine
CID 166629153
N,N'-dibutyl-1,2-bis(3,4-dichlorophenyl)ethane-1,2-diamine;dihydrochloride
CID 45259636
1,2-bis(3,4-dichlorophenyl)-N,N'-diethylethane-1,2-diamine;dihydrochloride
CID 45259640
5-(3-bromo-4,5-dichlorophenyl)-N-[(3-chloro-4-phenylphenyl)methyl]pentan-1-amine
CID 145969802
N-benzyl-2-(3,4-dichlorophenyl)cyclopentan-1-amine
CID 166350065
N-[(4-tert-butylphenyl)methyl]-4-(3,4-dichlorophenyl)butan-2-amine
CID 71277060
[1-(3,4-Dichlorophenyl)ethyl](propyl)amine hydrochloride
CID 42947901
N-[(3,4-dichlorophenyl)methyl]cyclohexanamine
CID 4719194
(2R)-4-(3,4-dichlorophenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]butan-2-amine
CID 71276944
(2R)-4-(3,4-dichlorophenyl)-N-[(3,4-difluorophenyl)methyl]butan-2-amine
CID 71276945
(2R)-4-(3,4-dichlorophenyl)-N-[(4-fluorophenyl)methyl]butan-2-amine
CID 71276949

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromophenyl)-(3,4-dichlorophenyl)methyl]propan-1-amine?
The IUPAC name of N-[(3-bromophenyl)-(3,4-dichlorophenyl)methyl]propan-1-amine (CID 43497558) is N-[(3-bromophenyl)-(3,4-dichlorophenyl)methyl]propan-1-amine.
What is the SMILES notation for N-[(3-bromophenyl)-(3,4-dichlorophenyl)methyl]propan-1-amine?
The canonical SMILES for N-[(3-bromophenyl)-(3,4-dichlorophenyl)methyl]propan-1-amine is CCCNC(c1cccc(Br)c1)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of N-[(3-bromophenyl)-(3,4-dichlorophenyl)methyl]propan-1-amine?
The InChIKey is ZCYQTZQGWQTUEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrCl2N/c1-2-8-20-16(11-4-3-5-13(17)9-11)12-6-7-14(18)15(19)10-12/h3-7,9-10,16,20H,2,8H2,1H3.
What are the key properties of N-[(3-bromophenyl)-(3,4-dichlorophenyl)methyl]propan-1-amine?
N-[(3-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-[(3-bromophenyl)-(3,4-dichlorophenyl)methyl]propan-1-amine is sourced from PubChem (CID 43497558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).