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

C16H19BrClNOS — CID 103400867

IUPACN-[(3-bromo-4-methoxyphenyl)-(3-chloro-4-methylthiophen-2-yl)methyl]propan-1-amine
SMILESCCCNC(c1ccc(OC)c(Br)c1)c1scc(C)c1Cl
InChIInChI=1S/C16H19BrClNOS/c1-4-7-19-15(16-14(18)10(2)9-21-16)11-5-6-13(20-3)12(17)8-11/h5-6,8-9,15,19H,4,7H2,1-3H3
InChIKeyPWWAZBTZDLQFPK-UHFFFAOYSA-N
MW388.76 g/mol
LogP5.57
Rot. Bonds6

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

N-[(3-bromo-4-methoxyphenyl)-(3-chloro-4-methylthiophen-2-yl)methyl]propan-1-amine (PubChem CID 103400867) has the molecular formula C16H19BrClNOS and a molecular weight of 388.76 g/mol. Its IUPAC name is N-[(3-bromo-4-methoxyphenyl)-(3-chloro-4-methylthiophen-2-yl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(3-bromo-4-methoxyphenyl)-(3-chloro-4-methylthiophen-2-yl)methyl]propan-1-amine
PubChem CID103400867
Molecular FormulaC16H19BrClNOS
Molecular Weight388.76 g/mol
Exact Mass387.01
IUPAC NameN-[(3-bromo-4-methoxyphenyl)-(3-chloro-4-methylthiophen-2-yl)methyl]propan-1-amine
SMILESCCCNC(c1ccc(OC)c(Br)c1)c1scc(C)c1Cl
InChIInChI=1S/C16H19BrClNOS/c1-4-7-19-15(16-14(18)10(2)9-21-16)11-5-6-13(20-3)12(17)8-11/h5-6,8-9,15,19H,4,7H2,1-3H3
InChIKeyPWWAZBTZDLQFPK-UHFFFAOYSA-N
XLogP5.57
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.76
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[(3-bromo-4-methoxyphenyl)-(3-chloro-4-methylthiophen-2-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-[(3-bromo-4-methoxyphenyl)-(4-chlorophenyl)methyl]propan-1-amine
CID 43493876
N-[(3-bromo-4-methoxyphenyl)-(4-bromophenyl)methyl]propan-1-amine
CID 43493875
N-[(3-bromo-4-methoxyphenyl)-(4-bromothiophen-3-yl)methyl]propan-1-amine
CID 105010525
N-[(3-chloro-4-methylthiophen-2-yl)-(4-ethoxyphenyl)methyl]propan-1-amine
CID 103400889
N-[(3-bromo-4-ethoxyphenyl)-(3-chlorothiophen-2-yl)methyl]propan-1-amine
CID 104657711
N-[(3-bromo-4-methoxyphenyl)-(3-methylphenyl)methyl]propan-1-amine
CID 43493872
N-[(3-bromo-4-methoxyphenyl)-(5-bromothiophen-2-yl)methyl]propan-1-amine
CID 43493838
N-[(3-bromo-4-methoxyphenyl)-(3,4-dimethylphenyl)methyl]ethanamine
CID 43487806
2-(3-bromo-4-methoxyphenyl)-1-(3-chloro-4-methylthiophen-2-yl)-N-methylethanamine
CID 103405383
N-[(3-bromo-4-methoxyphenyl)-(2-methylpyrazol-3-yl)methyl]propan-1-amine
CID 115858444
N-[(4-bromo-3-methylphenyl)-(2-methoxyphenyl)methyl]propan-1-amine
CID 115792566
N-[(3-chloro-4-methylthiophen-2-yl)-naphthalen-2-ylmethyl]ethanamine
CID 103405840

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-4-methoxyphenyl)-(3-chloro-4-methylthiophen-2-yl)methyl]propan-1-amine?
The IUPAC name of N-[(3-bromo-4-methoxyphenyl)-(3-chloro-4-methylthiophen-2-yl)methyl]propan-1-amine (CID 103400867) is N-[(3-bromo-4-methoxyphenyl)-(3-chloro-4-methylthiophen-2-yl)methyl]propan-1-amine.
What is the SMILES notation for N-[(3-bromo-4-methoxyphenyl)-(3-chloro-4-methylthiophen-2-yl)methyl]propan-1-amine?
The canonical SMILES for N-[(3-bromo-4-methoxyphenyl)-(3-chloro-4-methylthiophen-2-yl)methyl]propan-1-amine is CCCNC(c1ccc(OC)c(Br)c1)c1scc(C)c1Cl.
What is the InChIKey of N-[(3-bromo-4-methoxyphenyl)-(3-chloro-4-methylthiophen-2-yl)methyl]propan-1-amine?
The InChIKey is PWWAZBTZDLQFPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrClNOS/c1-4-7-19-15(16-14(18)10(2)9-21-16)11-5-6-13(20-3)12(17)8-11/h5-6,8-9,15,19H,4,7H2,1-3H3.
What are the key properties of N-[(3-bromo-4-methoxyphenyl)-(3-chloro-4-methylthiophen-2-yl)methyl]propan-1-amine?
N-[(3-bromo-4-methoxyphenyl)-(3-chloro-4-methylthiophen-2-yl)methyl]propan-1-amine has a molecular weight of 388.76 g/mol, XLogP of 5.57, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-4-methoxyphenyl)-(3-chloro-4-methylthiophen-2-yl)methyl]propan-1-amine is sourced from PubChem (CID 103400867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).