1-(3-chloro-4-methylthiophen-2-yl)-4-phenyl-N-propylbutan-1-amine

C18H24ClNS — CID 103405798

IUPAC1-(3-chloro-4-methylthiophen-2-yl)-4-phenyl-N-propylbutan-1-amine
SMILESCCCNC(CCCc1ccccc1)c1scc(C)c1Cl
InChIInChI=1S/C18H24ClNS/c1-3-12-20-16(18-17(19)14(2)13-21-18)11-7-10-15-8-5-4-6-9-15/h4-6,8-9,13,16,20H,3,7,10-12H2,1-2H3
InChIKeyYFPWOSVIPIVGDW-UHFFFAOYSA-N
MW321.92 g/mol
LogP5.77
Rot. Bonds8

About 1-(3-chloro-4-methylthiophen-2-yl)-4-phenyl-N-propylbutan-1-amine

1-(3-chloro-4-methylthiophen-2-yl)-4-phenyl-N-propylbutan-1-amine (PubChem CID 103405798) has the molecular formula C18H24ClNS and a molecular weight of 321.92 g/mol. Its IUPAC name is 1-(3-chloro-4-methylthiophen-2-yl)-4-phenyl-N-propylbutan-1-amine.

Molecular Properties

Compound Name1-(3-chloro-4-methylthiophen-2-yl)-4-phenyl-N-propylbutan-1-amine
PubChem CID103405798
Molecular FormulaC18H24ClNS
Molecular Weight321.92 g/mol
Exact Mass321.13
IUPAC Name1-(3-chloro-4-methylthiophen-2-yl)-4-phenyl-N-propylbutan-1-amine
SMILESCCCNC(CCCc1ccccc1)c1scc(C)c1Cl
InChIInChI=1S/C18H24ClNS/c1-3-12-20-16(18-17(19)14(2)13-21-18)11-7-10-15-8-5-4-6-9-15/h4-6,8-9,13,16,20H,3,7,10-12H2,1-2H3
InChIKeyYFPWOSVIPIVGDW-UHFFFAOYSA-N
XLogP5.77
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.92
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3-chloro-4-methylthiophen-2-yl)-N-propylnonan-1-amine
CID 103405538
1-(3-chloro-4-methylthiophen-2-yl)-4-ethylsulfonyl-N-propylbutan-1-amine
CID 103406216
N-[1-(3-chloro-4-methylthiophen-2-yl)-2-(3,4-dimethylphenyl)ethyl]propan-1-amine
CID 103402410
N-[1-(3-chloro-4-methylthiophen-2-yl)-2-ethoxyethyl]propan-1-amine
CID 103406671
4-(4-chlorophenyl)-1-phenyl-N-propylbutan-1-amine
CID 64502036
1-(4-bromothiophen-3-yl)-4-phenyl-N-propylbutan-1-amine
CID 105166680
1-(2-chloro-3-methylphenyl)-3-phenyl-N-propylpropan-1-amine
CID 115794374
1-(2-fluorophenyl)-4-phenyl-N-propylbutan-1-amine
CID 63417879
1-(3-chloro-4-pyridinyl)-4-phenyl-N-propylbutan-1-amine
CID 105139865
1-(3-chloro-4-methylthiophen-2-yl)hexylhydrazine
CID 103408484
4-phenyl-N-propyl-1-(thiadiazol-5-yl)butan-1-amine
CID 105139842
1-(3-chloro-4-methylthiophen-2-yl)heptylhydrazine
CID 103408474

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methylthiophen-2-yl)-4-phenyl-N-propylbutan-1-amine?
The IUPAC name of 1-(3-chloro-4-methylthiophen-2-yl)-4-phenyl-N-propylbutan-1-amine (CID 103405798) is 1-(3-chloro-4-methylthiophen-2-yl)-4-phenyl-N-propylbutan-1-amine.
What is the SMILES notation for 1-(3-chloro-4-methylthiophen-2-yl)-4-phenyl-N-propylbutan-1-amine?
The canonical SMILES for 1-(3-chloro-4-methylthiophen-2-yl)-4-phenyl-N-propylbutan-1-amine is CCCNC(CCCc1ccccc1)c1scc(C)c1Cl.
What is the InChIKey of 1-(3-chloro-4-methylthiophen-2-yl)-4-phenyl-N-propylbutan-1-amine?
The InChIKey is YFPWOSVIPIVGDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24ClNS/c1-3-12-20-16(18-17(19)14(2)13-21-18)11-7-10-15-8-5-4-6-9-15/h4-6,8-9,13,16,20H,3,7,10-12H2,1-2H3.
What are the key properties of 1-(3-chloro-4-methylthiophen-2-yl)-4-phenyl-N-propylbutan-1-amine?
1-(3-chloro-4-methylthiophen-2-yl)-4-phenyl-N-propylbutan-1-amine has a molecular weight of 321.92 g/mol, XLogP of 5.77, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-methylthiophen-2-yl)-4-phenyl-N-propylbutan-1-amine is sourced from PubChem (CID 103405798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).