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

C16H19BrClNOS — CID 104657711

IUPACN-[(3-bromo-4-ethoxyphenyl)-(3-chlorothiophen-2-yl)methyl]propan-1-amine
SMILESCCCNC(c1ccc(OCC)c(Br)c1)c1sccc1Cl
InChIInChI=1S/C16H19BrClNOS/c1-3-8-19-15(16-13(18)7-9-21-16)11-5-6-14(20-4-2)12(17)10-11/h5-7,9-10,15,19H,3-4,8H2,1-2H3
InChIKeyRVJMITSYJFXWHX-UHFFFAOYSA-N
MW388.76 g/mol
LogP5.65
Rot. Bonds7

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

N-[(3-bromo-4-ethoxyphenyl)-(3-chlorothiophen-2-yl)methyl]propan-1-amine (PubChem CID 104657711) has the molecular formula C16H19BrClNOS and a molecular weight of 388.76 g/mol. Its IUPAC name is N-[(3-bromo-4-ethoxyphenyl)-(3-chlorothiophen-2-yl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(3-bromo-4-ethoxyphenyl)-(3-chlorothiophen-2-yl)methyl]propan-1-amine
PubChem CID104657711
Molecular FormulaC16H19BrClNOS
Molecular Weight388.76 g/mol
Exact Mass387.01
IUPAC NameN-[(3-bromo-4-ethoxyphenyl)-(3-chlorothiophen-2-yl)methyl]propan-1-amine
SMILESCCCNC(c1ccc(OCC)c(Br)c1)c1sccc1Cl
InChIInChI=1S/C16H19BrClNOS/c1-3-8-19-15(16-13(18)7-9-21-16)11-5-6-14(20-4-2)12(17)10-11/h5-7,9-10,15,19H,3-4,8H2,1-2H3
InChIKeyRVJMITSYJFXWHX-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

N-[(3-bromo-4-ethoxyphenyl)-(5-iodothiophen-3-yl)methyl]propan-1-amine
CID 104657751
N-[(3-bromo-4-ethoxyphenyl)-(5-chlorothiophen-2-yl)methyl]propan-1-amine
CID 104657731
N-[(3-chlorothiophen-2-yl)-phenylmethyl]propan-1-amine
CID 80529572
N-[(2-bromophenyl)-(3-chlorothiophen-2-yl)methyl]propan-1-amine
CID 80529530
N-[(5-bromo-2-methoxy-4-methylphenyl)-(3-chlorothiophen-2-yl)methyl]propan-1-amine
CID 80644169
N-[(3-bromo-4-methoxyphenyl)-(3-chloro-4-methylthiophen-2-yl)methyl]propan-1-amine
CID 103400867
N-[(3-chlorothiophen-2-yl)-(4-propylphenyl)methyl]propan-1-amine
CID 80644875
1-(3-bromo-4-ethoxyphenyl)-N-methyl-1-(3-methylthiophen-2-yl)methanamine
CID 104657472
N-[(3-chlorothiophen-2-yl)-thiophen-3-ylmethyl]propan-1-amine
CID 80529345
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
N-[(3-chlorothiophen-2-yl)-thieno[3,2-b]pyridin-6-ylmethyl]propan-1-amine
CID 107360052

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-4-ethoxyphenyl)-(3-chlorothiophen-2-yl)methyl]propan-1-amine?
The IUPAC name of N-[(3-bromo-4-ethoxyphenyl)-(3-chlorothiophen-2-yl)methyl]propan-1-amine (CID 104657711) is N-[(3-bromo-4-ethoxyphenyl)-(3-chlorothiophen-2-yl)methyl]propan-1-amine.
What is the SMILES notation for N-[(3-bromo-4-ethoxyphenyl)-(3-chlorothiophen-2-yl)methyl]propan-1-amine?
The canonical SMILES for N-[(3-bromo-4-ethoxyphenyl)-(3-chlorothiophen-2-yl)methyl]propan-1-amine is CCCNC(c1ccc(OCC)c(Br)c1)c1sccc1Cl.
What is the InChIKey of N-[(3-bromo-4-ethoxyphenyl)-(3-chlorothiophen-2-yl)methyl]propan-1-amine?
The InChIKey is RVJMITSYJFXWHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrClNOS/c1-3-8-19-15(16-13(18)7-9-21-16)11-5-6-14(20-4-2)12(17)10-11/h5-7,9-10,15,19H,3-4,8H2,1-2H3.
What are the key properties of N-[(3-bromo-4-ethoxyphenyl)-(3-chlorothiophen-2-yl)methyl]propan-1-amine?
N-[(3-bromo-4-ethoxyphenyl)-(3-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)-(3-chlorothiophen-2-yl)methyl]propan-1-amine is sourced from PubChem (CID 104657711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).