N-[(2-bromo-4-chlorophenyl)-(5-methylthiophen-3-yl)methyl]propan-1-amine

C15H17BrClNS — CID 107993607

IUPACN-[(2-bromo-4-chlorophenyl)-(5-methylthiophen-3-yl)methyl]propan-1-amine
SMILESCCCNC(c1csc(C)c1)c1ccc(Cl)cc1Br
InChIInChI=1S/C15H17BrClNS/c1-3-6-18-15(11-7-10(2)19-9-11)13-5-4-12(17)8-14(13)16/h4-5,7-9,15,18H,3,6H2,1-2H3
InChIKeyBQVSUKNTLQRWJO-UHFFFAOYSA-N
MW358.73 g/mol
LogP5.56
Rot. Bonds5

About N-[(2-bromo-4-chlorophenyl)-(5-methylthiophen-3-yl)methyl]propan-1-amine

N-[(2-bromo-4-chlorophenyl)-(5-methylthiophen-3-yl)methyl]propan-1-amine (PubChem CID 107993607) has the molecular formula C15H17BrClNS and a molecular weight of 358.73 g/mol. Its IUPAC name is N-[(2-bromo-4-chlorophenyl)-(5-methylthiophen-3-yl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(2-bromo-4-chlorophenyl)-(5-methylthiophen-3-yl)methyl]propan-1-amine
PubChem CID107993607
Molecular FormulaC15H17BrClNS
Molecular Weight358.73 g/mol
Exact Mass357.00
IUPAC NameN-[(2-bromo-4-chlorophenyl)-(5-methylthiophen-3-yl)methyl]propan-1-amine
SMILESCCCNC(c1csc(C)c1)c1ccc(Cl)cc1Br
InChIInChI=1S/C15H17BrClNS/c1-3-6-18-15(11-7-10(2)19-9-11)13-5-4-12(17)8-14(13)16/h4-5,7-9,15,18H,3,6H2,1-2H3
InChIKeyBQVSUKNTLQRWJO-UHFFFAOYSA-N
XLogP5.56
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.73
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze N-[(2-bromo-4-chlorophenyl)-(5-methylthiophen-3-yl)methyl]propan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(2-bromo-4-chlorophenyl)-(5-methylthiophen-3-yl)methyl]ethanamine
CID 107993609
N-[(5-bromo-2-fluorophenyl)-(5-methylthiophen-3-yl)methyl]propan-1-amine
CID 114894983
N-[(5-bromo-2-methylphenyl)-(5-methylthiophen-3-yl)methyl]propan-1-amine
CID 104991139
N-[(2,4-dimethylphenyl)-(5-methylthiophen-3-yl)methyl]propan-1-amine
CID 104991554
N-[(2-bromo-3-methylphenyl)-(5-methylthiophen-3-yl)methyl]propan-1-amine
CID 107985069
N-[(2-bromo-4-chlorophenyl)-(2-fluoro-5-methylphenyl)methyl]propan-1-amine
CID 107992992
N-[(3-chloro-5-methylphenyl)-(5-methylthiophen-3-yl)methyl]propan-1-amine
CID 104991233
N-[(2-bromo-4-chlorophenyl)-(3-methoxyphenyl)methyl]propan-1-amine
CID 107991862
N-[(3-chlorophenyl)-(2,4-dibromophenyl)methyl]propan-1-amine
CID 107945231
N-[(2-methylsulfanylphenyl)-(5-methylthiophen-3-yl)methyl]propan-1-amine
CID 104991415
N-[(5-methylthiophen-3-yl)-thiophen-3-ylmethyl]propan-1-amine
CID 65104445
N-[(2-chloro-6-fluorophenyl)-(5-methylthiophen-3-yl)methyl]propan-1-amine
CID 104991614

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromo-4-chlorophenyl)-(5-methylthiophen-3-yl)methyl]propan-1-amine?
The IUPAC name of N-[(2-bromo-4-chlorophenyl)-(5-methylthiophen-3-yl)methyl]propan-1-amine (CID 107993607) is N-[(2-bromo-4-chlorophenyl)-(5-methylthiophen-3-yl)methyl]propan-1-amine.
What is the SMILES notation for N-[(2-bromo-4-chlorophenyl)-(5-methylthiophen-3-yl)methyl]propan-1-amine?
The canonical SMILES for N-[(2-bromo-4-chlorophenyl)-(5-methylthiophen-3-yl)methyl]propan-1-amine is CCCNC(c1csc(C)c1)c1ccc(Cl)cc1Br.
What is the InChIKey of N-[(2-bromo-4-chlorophenyl)-(5-methylthiophen-3-yl)methyl]propan-1-amine?
The InChIKey is BQVSUKNTLQRWJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrClNS/c1-3-6-18-15(11-7-10(2)19-9-11)13-5-4-12(17)8-14(13)16/h4-5,7-9,15,18H,3,6H2,1-2H3.
What are the key properties of N-[(2-bromo-4-chlorophenyl)-(5-methylthiophen-3-yl)methyl]propan-1-amine?
N-[(2-bromo-4-chlorophenyl)-(5-methylthiophen-3-yl)methyl]propan-1-amine has a molecular weight of 358.73 g/mol, XLogP of 5.56, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromo-4-chlorophenyl)-(5-methylthiophen-3-yl)methyl]propan-1-amine is sourced from PubChem (CID 107993607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).