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

C16H19BrClNOS — CID 43494050

IUPACN-[(3-bromo-5-chloro-2-methoxyphenyl)-(5-methylthiophen-2-yl)methyl]propan-1-amine
SMILESCCCNC(c1ccc(C)s1)c1cc(Cl)cc(Br)c1OC
InChIInChI=1S/C16H19BrClNOS/c1-4-7-19-15(14-6-5-10(2)21-14)12-8-11(18)9-13(17)16(12)20-3/h5-6,8-9,15,19H,4,7H2,1-3H3
InChIKeyZJPAAOJSMDXCSL-UHFFFAOYSA-N
MW388.76 g/mol
LogP5.57
Rot. Bonds6

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

N-[(3-bromo-5-chloro-2-methoxyphenyl)-(5-methylthiophen-2-yl)methyl]propan-1-amine (PubChem CID 43494050) has the molecular formula C16H19BrClNOS and a molecular weight of 388.76 g/mol. Its IUPAC name is N-[(3-bromo-5-chloro-2-methoxyphenyl)-(5-methylthiophen-2-yl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(3-bromo-5-chloro-2-methoxyphenyl)-(5-methylthiophen-2-yl)methyl]propan-1-amine
PubChem CID43494050
Molecular FormulaC16H19BrClNOS
Molecular Weight388.76 g/mol
Exact Mass387.01
IUPAC NameN-[(3-bromo-5-chloro-2-methoxyphenyl)-(5-methylthiophen-2-yl)methyl]propan-1-amine
SMILESCCCNC(c1ccc(C)s1)c1cc(Cl)cc(Br)c1OC
InChIInChI=1S/C16H19BrClNOS/c1-4-7-19-15(14-6-5-10(2)21-14)12-8-11(18)9-13(17)16(12)20-3/h5-6,8-9,15,19H,4,7H2,1-3H3
InChIKeyZJPAAOJSMDXCSL-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

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Related Compounds

N-[(2-bromo-5-methylphenyl)-(5-methylthiophen-2-yl)methyl]propan-1-amine
CID 81109636
N-[(3-bromo-4-methylphenyl)-(5-methylthiophen-2-yl)methyl]propan-1-amine
CID 81472156
N-[(2-chlorofuran-3-yl)-(5-methylthiophen-2-yl)methyl]propan-1-amine
CID 106684250
N-[(2,4-dimethylphenyl)-(5-methylthiophen-2-yl)methyl]propan-1-amine
CID 43494187
N-[(2-bromo-4,5-dimethoxyphenyl)-(5-methylthiophen-2-yl)methyl]ethanamine
CID 43491679
N-[(3-bromo-5-chloro-2-methoxyphenyl)-cyclopentylmethyl]propan-1-amine
CID 43494075
N-[(5-fluoro-2-methylphenyl)-(5-methylthiophen-2-yl)methyl]propan-1-amine
CID 63048599
N-[(2-ethoxy-5-methylphenyl)-(5-methylthiophen-2-yl)methyl]propan-1-amine
CID 63506843
2-[(3-bromo-5-chloro-2-methoxyphenyl)-chloromethyl]-5-ethylthiophene
CID 63430917
N-[(2,6-dichlorophenyl)-(5-methylthiophen-2-yl)methyl]propan-1-amine
CID 43494208
1-(3-bromo-5-chloro-2-methoxyphenyl)-1-(2,5-dibromothiophen-3-yl)-N-methylmethanamine
CID 107960613
N-[(3-bromo-5-methylphenyl)-(5-methylthiophen-2-yl)methyl]propan-1-amine
CID 104851227

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-5-chloro-2-methoxyphenyl)-(5-methylthiophen-2-yl)methyl]propan-1-amine?
The IUPAC name of N-[(3-bromo-5-chloro-2-methoxyphenyl)-(5-methylthiophen-2-yl)methyl]propan-1-amine (CID 43494050) is N-[(3-bromo-5-chloro-2-methoxyphenyl)-(5-methylthiophen-2-yl)methyl]propan-1-amine.
What is the SMILES notation for N-[(3-bromo-5-chloro-2-methoxyphenyl)-(5-methylthiophen-2-yl)methyl]propan-1-amine?
The canonical SMILES for N-[(3-bromo-5-chloro-2-methoxyphenyl)-(5-methylthiophen-2-yl)methyl]propan-1-amine is CCCNC(c1ccc(C)s1)c1cc(Cl)cc(Br)c1OC.
What is the InChIKey of N-[(3-bromo-5-chloro-2-methoxyphenyl)-(5-methylthiophen-2-yl)methyl]propan-1-amine?
The InChIKey is ZJPAAOJSMDXCSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrClNOS/c1-4-7-19-15(14-6-5-10(2)21-14)12-8-11(18)9-13(17)16(12)20-3/h5-6,8-9,15,19H,4,7H2,1-3H3.
What are the key properties of N-[(3-bromo-5-chloro-2-methoxyphenyl)-(5-methylthiophen-2-yl)methyl]propan-1-amine?
N-[(3-bromo-5-chloro-2-methoxyphenyl)-(5-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-5-chloro-2-methoxyphenyl)-(5-methylthiophen-2-yl)methyl]propan-1-amine is sourced from PubChem (CID 43494050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).