N-[(3-chlorophenyl)-(4,5-dimethylthiophen-2-yl)methyl]propan-1-amine

C16H20ClNS — CID 115811211

IUPACN-[(3-chlorophenyl)-(4,5-dimethylthiophen-2-yl)methyl]propan-1-amine
SMILESCCCNC(c1cccc(Cl)c1)c1cc(C)c(C)s1
InChIInChI=1S/C16H20ClNS/c1-4-8-18-16(13-6-5-7-14(17)10-13)15-9-11(2)12(3)19-15/h5-7,9-10,16,18H,4,8H2,1-3H3
InChIKeyJZUFPRDFMSEUJN-UHFFFAOYSA-N
MW293.86 g/mol
LogP5.11
Rot. Bonds5

About N-[(3-chlorophenyl)-(4,5-dimethylthiophen-2-yl)methyl]propan-1-amine

N-[(3-chlorophenyl)-(4,5-dimethylthiophen-2-yl)methyl]propan-1-amine (PubChem CID 115811211) has the molecular formula C16H20ClNS and a molecular weight of 293.86 g/mol. Its IUPAC name is N-[(3-chlorophenyl)-(4,5-dimethylthiophen-2-yl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(3-chlorophenyl)-(4,5-dimethylthiophen-2-yl)methyl]propan-1-amine
PubChem CID115811211
Molecular FormulaC16H20ClNS
Molecular Weight293.86 g/mol
Exact Mass293.10
IUPAC NameN-[(3-chlorophenyl)-(4,5-dimethylthiophen-2-yl)methyl]propan-1-amine
SMILESCCCNC(c1cccc(Cl)c1)c1cc(C)c(C)s1
InChIInChI=1S/C16H20ClNS/c1-4-8-18-16(13-6-5-7-14(17)10-13)15-9-11(2)12(3)19-15/h5-7,9-10,16,18H,4,8H2,1-3H3
InChIKeyJZUFPRDFMSEUJN-UHFFFAOYSA-N
XLogP5.11
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500293.86
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(4,5-dimethylthiophen-2-yl)-(4-fluoro-3-methylphenyl)methyl]propan-1-amine
CID 79746806
N-[(5-chloro-4-methylthiophen-2-yl)-(3-methylphenyl)methyl]propan-1-amine
CID 102764197
N-[(3-chlorophenyl)-thieno[3,2-b]thiophen-5-ylmethyl]propan-1-amine
CID 115811372
N-[(3-chloro-4-methoxyphenyl)-(4,5-dimethylthiophen-2-yl)methyl]propan-1-amine
CID 65237089
N-[(2-chlorophenyl)-(4,5-dimethylthiophen-2-yl)methyl]propan-1-amine
CID 115800915
N-[(3-chlorophenyl)-(2,4,6-trimethylphenyl)methyl]propan-1-amine
CID 43496369
N-[(3-chlorophenyl)-(2-methylphenyl)methyl]propan-1-amine
CID 60819696
N-[(3-chlorophenyl)-(2,4,5-trimethylphenyl)methyl]propan-1-amine
CID 64989692
N-[(3-chlorophenyl)-(2,5-dimethylphenyl)methyl]propan-1-amine
CID 43496153
N-[(3-chlorophenyl)-(4-propan-2-ylphenyl)methyl]propan-1-amine
CID 43625480
N-[(3-bromo-5-methylthiophen-2-yl)-(3-chlorophenyl)methyl]propan-1-amine
CID 65278364
N-[(4,5-dimethylthiophen-2-yl)-(3-fluoro-4-methoxyphenyl)methyl]propan-1-amine
CID 65237606

Frequently Asked Questions

What is the IUPAC name of N-[(3-chlorophenyl)-(4,5-dimethylthiophen-2-yl)methyl]propan-1-amine?
The IUPAC name of N-[(3-chlorophenyl)-(4,5-dimethylthiophen-2-yl)methyl]propan-1-amine (CID 115811211) is N-[(3-chlorophenyl)-(4,5-dimethylthiophen-2-yl)methyl]propan-1-amine.
What is the SMILES notation for N-[(3-chlorophenyl)-(4,5-dimethylthiophen-2-yl)methyl]propan-1-amine?
The canonical SMILES for N-[(3-chlorophenyl)-(4,5-dimethylthiophen-2-yl)methyl]propan-1-amine is CCCNC(c1cccc(Cl)c1)c1cc(C)c(C)s1.
What is the InChIKey of N-[(3-chlorophenyl)-(4,5-dimethylthiophen-2-yl)methyl]propan-1-amine?
The InChIKey is JZUFPRDFMSEUJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClNS/c1-4-8-18-16(13-6-5-7-14(17)10-13)15-9-11(2)12(3)19-15/h5-7,9-10,16,18H,4,8H2,1-3H3.
What are the key properties of N-[(3-chlorophenyl)-(4,5-dimethylthiophen-2-yl)methyl]propan-1-amine?
N-[(3-chlorophenyl)-(4,5-dimethylthiophen-2-yl)methyl]propan-1-amine has a molecular weight of 293.86 g/mol, XLogP of 5.11, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chlorophenyl)-(4,5-dimethylthiophen-2-yl)methyl]propan-1-amine is sourced from PubChem (CID 115811211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).