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

C15H17BrClNOS — CID 79697203

IUPACN-[(4-bromothiophen-2-yl)-(4-chloro-3-methoxyphenyl)methyl]propan-1-amine
SMILESCCCNC(c1ccc(Cl)c(OC)c1)c1cc(Br)cs1
InChIInChI=1S/C15H17BrClNOS/c1-3-6-18-15(14-8-11(16)9-20-14)10-4-5-12(17)13(7-10)19-2/h4-5,7-9,15,18H,3,6H2,1-2H3
InChIKeyKLIYCJCEZCCAOA-UHFFFAOYSA-N
MW374.73 g/mol
LogP5.26
Rot. Bonds6

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

N-[(4-bromothiophen-2-yl)-(4-chloro-3-methoxyphenyl)methyl]propan-1-amine (PubChem CID 79697203) has the molecular formula C15H17BrClNOS and a molecular weight of 374.73 g/mol. Its IUPAC name is N-[(4-bromothiophen-2-yl)-(4-chloro-3-methoxyphenyl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(4-bromothiophen-2-yl)-(4-chloro-3-methoxyphenyl)methyl]propan-1-amine
PubChem CID79697203
Molecular FormulaC15H17BrClNOS
Molecular Weight374.73 g/mol
Exact Mass372.99
IUPAC NameN-[(4-bromothiophen-2-yl)-(4-chloro-3-methoxyphenyl)methyl]propan-1-amine
SMILESCCCNC(c1ccc(Cl)c(OC)c1)c1cc(Br)cs1
InChIInChI=1S/C15H17BrClNOS/c1-3-6-18-15(14-8-11(16)9-20-14)10-4-5-12(17)13(7-10)19-2/h4-5,7-9,15,18H,3,6H2,1-2H3
InChIKeyKLIYCJCEZCCAOA-UHFFFAOYSA-N
XLogP5.26
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.73
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(3-chloro-4-methoxyphenyl)-(4-methoxythiophen-2-yl)methyl]propan-1-amine
CID 81121964
N-[(2-bromofuran-3-yl)-(4-chloro-3-methoxyphenyl)methyl]propan-1-amine
CID 106858080
N-[(4-bromothiophen-2-yl)-(5-fluoro-2-methoxyphenyl)methyl]propan-1-amine
CID 82770851
N-[(4-chloro-3-methoxyphenyl)-(2-methylphenyl)methyl]propan-1-amine
CID 79700808
N-[(4-chloro-3-methoxyphenyl)-(4,5-dibromothiophen-2-yl)methyl]ethanamine
CID 105007128
N-[(4-chloro-3-methoxyphenyl)-(2-fluorophenyl)methyl]propan-1-amine
CID 79699083
N-[(3-chloro-4-methoxyphenyl)-thiophen-3-ylmethyl]propan-1-amine
CID 43494415
N-[(3-bromo-4-methoxyphenyl)-(4-chlorophenyl)methyl]propan-1-amine
CID 43493876
1-(4-chloro-3-methoxyphenyl)-1-(4-methoxythiophen-2-yl)-N-methylmethanamine
CID 105007159
N-[(3-bromophenyl)-(3-chloro-4-methoxyphenyl)methyl]propan-1-amine
CID 43494447
N-[(5-chloro-4-methylthiophen-2-yl)-(3-methoxy-4-methylphenyl)methyl]propan-1-amine
CID 102764059
N-[(4-chloro-3-methoxyphenyl)-(2-methylpyrazol-3-yl)methyl]propan-1-amine
CID 105164640

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromothiophen-2-yl)-(4-chloro-3-methoxyphenyl)methyl]propan-1-amine?
The IUPAC name of N-[(4-bromothiophen-2-yl)-(4-chloro-3-methoxyphenyl)methyl]propan-1-amine (CID 79697203) is N-[(4-bromothiophen-2-yl)-(4-chloro-3-methoxyphenyl)methyl]propan-1-amine.
What is the SMILES notation for N-[(4-bromothiophen-2-yl)-(4-chloro-3-methoxyphenyl)methyl]propan-1-amine?
The canonical SMILES for N-[(4-bromothiophen-2-yl)-(4-chloro-3-methoxyphenyl)methyl]propan-1-amine is CCCNC(c1ccc(Cl)c(OC)c1)c1cc(Br)cs1.
What is the InChIKey of N-[(4-bromothiophen-2-yl)-(4-chloro-3-methoxyphenyl)methyl]propan-1-amine?
The InChIKey is KLIYCJCEZCCAOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrClNOS/c1-3-6-18-15(14-8-11(16)9-20-14)10-4-5-12(17)13(7-10)19-2/h4-5,7-9,15,18H,3,6H2,1-2H3.
What are the key properties of N-[(4-bromothiophen-2-yl)-(4-chloro-3-methoxyphenyl)methyl]propan-1-amine?
N-[(4-bromothiophen-2-yl)-(4-chloro-3-methoxyphenyl)methyl]propan-1-amine has a molecular weight of 374.73 g/mol, XLogP of 5.26, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromothiophen-2-yl)-(4-chloro-3-methoxyphenyl)methyl]propan-1-amine is sourced from PubChem (CID 79697203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).