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

C16H19BrClNOS — CID 104657731

IUPACN-[(3-bromo-4-ethoxyphenyl)-(5-chlorothiophen-2-yl)methyl]propan-1-amine
SMILESCCCNC(c1ccc(OCC)c(Br)c1)c1ccc(Cl)s1
InChIInChI=1S/C16H19BrClNOS/c1-3-9-19-16(14-7-8-15(18)21-14)11-5-6-13(20-4-2)12(17)10-11/h5-8,10,16,19H,3-4,9H2,1-2H3
InChIKeyWXXAECSEIITYDJ-UHFFFAOYSA-N
MW388.76 g/mol
LogP5.65
Rot. Bonds7

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

N-[(3-bromo-4-ethoxyphenyl)-(5-chlorothiophen-2-yl)methyl]propan-1-amine (PubChem CID 104657731) has the molecular formula C16H19BrClNOS and a molecular weight of 388.76 g/mol. Its IUPAC name is N-[(3-bromo-4-ethoxyphenyl)-(5-chlorothiophen-2-yl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(3-bromo-4-ethoxyphenyl)-(5-chlorothiophen-2-yl)methyl]propan-1-amine
PubChem CID104657731
Molecular FormulaC16H19BrClNOS
Molecular Weight388.76 g/mol
Exact Mass387.01
IUPAC NameN-[(3-bromo-4-ethoxyphenyl)-(5-chlorothiophen-2-yl)methyl]propan-1-amine
SMILESCCCNC(c1ccc(OCC)c(Br)c1)c1ccc(Cl)s1
InChIInChI=1S/C16H19BrClNOS/c1-3-9-19-16(14-7-8-15(18)21-14)11-5-6-13(20-4-2)12(17)10-11/h5-8,10,16,19H,3-4,9H2,1-2H3
InChIKeyWXXAECSEIITYDJ-UHFFFAOYSA-N
XLogP5.65
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.76
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-bromo-4-ethoxyphenyl)-1-(5-chlorothiophen-2-yl)-N-methylmethanamine
CID 104657513
N-[(3-bromo-4-ethoxyphenyl)-(3-chlorothiophen-2-yl)methyl]propan-1-amine
CID 104657711
N-[(3-bromo-4-methoxyphenyl)-(5-bromothiophen-2-yl)methyl]propan-1-amine
CID 43493838
N-[(3-bromo-4-ethoxyphenyl)-(5-iodothiophen-3-yl)methyl]propan-1-amine
CID 104657751
4-[(5-chlorothiophen-2-yl)-(propylamino)methyl]-N,N-dimethylaniline
CID 105173433
N-[(3-bromo-4-ethoxyphenyl)-(2-methylfuran-3-yl)methyl]propan-1-amine
CID 104657714
N-[(3-bromo-4-methoxyphenyl)-(4-chlorophenyl)methyl]propan-1-amine
CID 43493876
1-(3-bromo-4-methoxyphenyl)-1-(5-chlorothiophen-2-yl)-N-methylmethanamine
CID 61034062
1-(3-bromo-4-ethoxyphenyl)-1-(2,5-dichlorothiophen-3-yl)-N-methylmethanamine
CID 107961340
N-[(2-bromo-5-fluorophenyl)-(5-chlorothiophen-2-yl)methyl]propan-1-amine
CID 43497043
(3-bromo-4-propoxyphenyl)-(5-chlorothiophen-2-yl)methanol
CID 104661241
N-[(5-chlorothiophen-2-yl)-quinolin-7-ylmethyl]propan-1-amine
CID 105021397

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-4-ethoxyphenyl)-(5-chlorothiophen-2-yl)methyl]propan-1-amine?
The IUPAC name of N-[(3-bromo-4-ethoxyphenyl)-(5-chlorothiophen-2-yl)methyl]propan-1-amine (CID 104657731) is N-[(3-bromo-4-ethoxyphenyl)-(5-chlorothiophen-2-yl)methyl]propan-1-amine.
What is the SMILES notation for N-[(3-bromo-4-ethoxyphenyl)-(5-chlorothiophen-2-yl)methyl]propan-1-amine?
The canonical SMILES for N-[(3-bromo-4-ethoxyphenyl)-(5-chlorothiophen-2-yl)methyl]propan-1-amine is CCCNC(c1ccc(OCC)c(Br)c1)c1ccc(Cl)s1.
What is the InChIKey of N-[(3-bromo-4-ethoxyphenyl)-(5-chlorothiophen-2-yl)methyl]propan-1-amine?
The InChIKey is WXXAECSEIITYDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrClNOS/c1-3-9-19-16(14-7-8-15(18)21-14)11-5-6-13(20-4-2)12(17)10-11/h5-8,10,16,19H,3-4,9H2,1-2H3.
What are the key properties of N-[(3-bromo-4-ethoxyphenyl)-(5-chlorothiophen-2-yl)methyl]propan-1-amine?
N-[(3-bromo-4-ethoxyphenyl)-(5-chlorothiophen-2-yl)methyl]propan-1-amine has a molecular weight of 388.76 g/mol, XLogP of 5.65, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-4-ethoxyphenyl)-(5-chlorothiophen-2-yl)methyl]propan-1-amine is sourced from PubChem (CID 104657731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).