N-[(5-bromo-2-methoxy-4-methylphenyl)-(3-chlorothiophen-2-yl)methyl]propan-1-amine

C16H19BrClNOS — CID 80644169

IUPACN-[(5-bromo-2-methoxy-4-methylphenyl)-(3-chlorothiophen-2-yl)methyl]propan-1-amine
SMILESCCCNC(c1cc(Br)c(C)cc1OC)c1sccc1Cl
InChIInChI=1S/C16H19BrClNOS/c1-4-6-19-15(16-13(18)5-7-21-16)11-9-12(17)10(2)8-14(11)20-3/h5,7-9,15,19H,4,6H2,1-3H3
InChIKeyHVQVAHSJHYCTRA-UHFFFAOYSA-N
MW388.76 g/mol
LogP5.57
Rot. Bonds6

About N-[(5-bromo-2-methoxy-4-methylphenyl)-(3-chlorothiophen-2-yl)methyl]propan-1-amine

N-[(5-bromo-2-methoxy-4-methylphenyl)-(3-chlorothiophen-2-yl)methyl]propan-1-amine (PubChem CID 80644169) has the molecular formula C16H19BrClNOS and a molecular weight of 388.76 g/mol. Its IUPAC name is N-[(5-bromo-2-methoxy-4-methylphenyl)-(3-chlorothiophen-2-yl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(5-bromo-2-methoxy-4-methylphenyl)-(3-chlorothiophen-2-yl)methyl]propan-1-amine
PubChem CID80644169
Molecular FormulaC16H19BrClNOS
Molecular Weight388.76 g/mol
Exact Mass387.01
IUPAC NameN-[(5-bromo-2-methoxy-4-methylphenyl)-(3-chlorothiophen-2-yl)methyl]propan-1-amine
SMILESCCCNC(c1cc(Br)c(C)cc1OC)c1sccc1Cl
InChIInChI=1S/C16H19BrClNOS/c1-4-6-19-15(16-13(18)5-7-21-16)11-9-12(17)10(2)8-14(11)20-3/h5,7-9,15,19H,4,6H2,1-3H3
InChIKeyHVQVAHSJHYCTRA-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-[(3-chlorothiophen-2-yl)-(4-methoxy-2,5-dimethylphenyl)methyl]propan-1-amine
CID 105032918
N-[(3-chlorothiophen-2-yl)-(5-fluoro-2-methoxyphenyl)methyl]propan-1-amine
CID 80645045
N-[(2-bromophenyl)-(3-chlorothiophen-2-yl)methyl]propan-1-amine
CID 80529530
N-[(4-bromothiophen-3-yl)-(3-methoxythiophen-2-yl)methyl]propan-1-amine
CID 105010612
N-[(3-bromo-4-ethoxyphenyl)-(3-chlorothiophen-2-yl)methyl]propan-1-amine
CID 104657711
1-(5-bromo-2-methoxy-4-methylphenyl)-N-propylpropan-1-amine
CID 65433156
1-(5-bromo-2-methoxy-4-methylphenyl)-1-(3-methoxythiophen-2-yl)-N-methylmethanamine
CID 81122988
N-[(2-methoxy-4-methylphenyl)-(3-methylthiophen-2-yl)methyl]propan-1-amine
CID 106792489
N-[(3-chlorothiophen-2-yl)-(2-propan-2-yloxyphenyl)methyl]propan-1-amine
CID 105018339
N-[(3-chlorothiophen-2-yl)-(2,4,6-trimethylphenyl)methyl]propan-1-amine
CID 80529576
N-[(3-chlorothiophen-2-yl)-(2,5-dichlorophenyl)methyl]propan-1-amine
CID 80529364
2-[bromo-(5-bromo-2-methoxy-4-methylphenyl)methyl]-3-methylthiophene
CID 65433577

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-2-methoxy-4-methylphenyl)-(3-chlorothiophen-2-yl)methyl]propan-1-amine?
The IUPAC name of N-[(5-bromo-2-methoxy-4-methylphenyl)-(3-chlorothiophen-2-yl)methyl]propan-1-amine (CID 80644169) is N-[(5-bromo-2-methoxy-4-methylphenyl)-(3-chlorothiophen-2-yl)methyl]propan-1-amine.
What is the SMILES notation for N-[(5-bromo-2-methoxy-4-methylphenyl)-(3-chlorothiophen-2-yl)methyl]propan-1-amine?
The canonical SMILES for N-[(5-bromo-2-methoxy-4-methylphenyl)-(3-chlorothiophen-2-yl)methyl]propan-1-amine is CCCNC(c1cc(Br)c(C)cc1OC)c1sccc1Cl.
What is the InChIKey of N-[(5-bromo-2-methoxy-4-methylphenyl)-(3-chlorothiophen-2-yl)methyl]propan-1-amine?
The InChIKey is HVQVAHSJHYCTRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrClNOS/c1-4-6-19-15(16-13(18)5-7-21-16)11-9-12(17)10(2)8-14(11)20-3/h5,7-9,15,19H,4,6H2,1-3H3.
What are the key properties of N-[(5-bromo-2-methoxy-4-methylphenyl)-(3-chlorothiophen-2-yl)methyl]propan-1-amine?
N-[(5-bromo-2-methoxy-4-methylphenyl)-(3-chlorothiophen-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-[(5-bromo-2-methoxy-4-methylphenyl)-(3-chlorothiophen-2-yl)methyl]propan-1-amine is sourced from PubChem (CID 80644169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).