1-(3-chlorothiophen-2-yl)-2-phenyl-N-propylbutan-1-amine

C17H22ClNS — CID 80529506

IUPAC1-(3-chlorothiophen-2-yl)-2-phenyl-N-propylbutan-1-amine
SMILESCCCNC(c1sccc1Cl)C(CC)c1ccccc1
InChIInChI=1S/C17H22ClNS/c1-3-11-19-16(17-15(18)10-12-20-17)14(4-2)13-8-6-5-7-9-13/h5-10,12,14,16,19H,3-4,11H2,1-2H3
InChIKeyCMAYWMYNHNJYFE-UHFFFAOYSA-N
MW307.89 g/mol
LogP5.64
Rot. Bonds7

About 1-(3-chlorothiophen-2-yl)-2-phenyl-N-propylbutan-1-amine

1-(3-chlorothiophen-2-yl)-2-phenyl-N-propylbutan-1-amine (PubChem CID 80529506) has the molecular formula C17H22ClNS and a molecular weight of 307.89 g/mol. Its IUPAC name is 1-(3-chlorothiophen-2-yl)-2-phenyl-N-propylbutan-1-amine.

Molecular Properties

Compound Name1-(3-chlorothiophen-2-yl)-2-phenyl-N-propylbutan-1-amine
PubChem CID80529506
Molecular FormulaC17H22ClNS
Molecular Weight307.89 g/mol
Exact Mass307.12
IUPAC Name1-(3-chlorothiophen-2-yl)-2-phenyl-N-propylbutan-1-amine
SMILESCCCNC(c1sccc1Cl)C(CC)c1ccccc1
InChIInChI=1S/C17H22ClNS/c1-3-11-19-16(17-15(18)10-12-20-17)14(4-2)13-8-6-5-7-9-13/h5-10,12,14,16,19H,3-4,11H2,1-2H3
InChIKeyCMAYWMYNHNJYFE-UHFFFAOYSA-N
XLogP5.64
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500307.89
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(3-chlorothiophen-2-yl)-phenylmethyl]propan-1-amine
CID 80529572
1-(2-chlorophenyl)-2-phenyl-N-propylbutan-1-amine
CID 115801219
N-[1-(3-chlorothiophen-2-yl)-2,2-difluoroethyl]propan-1-amine
CID 107361897
1-(3-chlorophenyl)-2-phenyl-N-propylbutan-1-amine
CID 115811575
1-(3-bromothiophen-2-yl)-N-ethyl-2-phenylbutan-1-amine
CID 80535854
2-phenyl-N-propyl-1-pyrazin-2-ylbutan-1-amine
CID 115860421
3-phenyl-N-propylpentan-2-amine
CID 66438754
N-[(3-chlorothiophen-2-yl)-thiophen-3-ylmethyl]propan-1-amine
CID 80529345
N-[(2-bromophenyl)-(3-chlorothiophen-2-yl)methyl]propan-1-amine
CID 80529530
1-(3-chlorothiophen-2-yl)-3-phenoxy-N-propylpropan-1-amine
CID 107359682
N-[(3-chlorothiophen-2-yl)-(4-propylphenyl)methyl]propan-1-amine
CID 80644875
1-(2,5-dibromothiophen-3-yl)-2-phenyl-N-propylbutan-1-amine
CID 43497928

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorothiophen-2-yl)-2-phenyl-N-propylbutan-1-amine?
The IUPAC name of 1-(3-chlorothiophen-2-yl)-2-phenyl-N-propylbutan-1-amine (CID 80529506) is 1-(3-chlorothiophen-2-yl)-2-phenyl-N-propylbutan-1-amine.
What is the SMILES notation for 1-(3-chlorothiophen-2-yl)-2-phenyl-N-propylbutan-1-amine?
The canonical SMILES for 1-(3-chlorothiophen-2-yl)-2-phenyl-N-propylbutan-1-amine is CCCNC(c1sccc1Cl)C(CC)c1ccccc1.
What is the InChIKey of 1-(3-chlorothiophen-2-yl)-2-phenyl-N-propylbutan-1-amine?
The InChIKey is CMAYWMYNHNJYFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClNS/c1-3-11-19-16(17-15(18)10-12-20-17)14(4-2)13-8-6-5-7-9-13/h5-10,12,14,16,19H,3-4,11H2,1-2H3.
What are the key properties of 1-(3-chlorothiophen-2-yl)-2-phenyl-N-propylbutan-1-amine?
1-(3-chlorothiophen-2-yl)-2-phenyl-N-propylbutan-1-amine has a molecular weight of 307.89 g/mol, XLogP of 5.64, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorothiophen-2-yl)-2-phenyl-N-propylbutan-1-amine is sourced from PubChem (CID 80529506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).