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

C16H20ClNS — CID 115800915

IUPACN-[(2-chlorophenyl)-(4,5-dimethylthiophen-2-yl)methyl]propan-1-amine
SMILESCCCNC(c1cc(C)c(C)s1)c1ccccc1Cl
InChIInChI=1S/C16H20ClNS/c1-4-9-18-16(13-7-5-6-8-14(13)17)15-10-11(2)12(3)19-15/h5-8,10,16,18H,4,9H2,1-3H3
InChIKeySLJOKQRJPNBSDN-UHFFFAOYSA-N
MW293.86 g/mol
LogP5.11
Rot. Bonds5

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

N-[(2-chlorophenyl)-(4,5-dimethylthiophen-2-yl)methyl]propan-1-amine (PubChem CID 115800915) has the molecular formula C16H20ClNS and a molecular weight of 293.86 g/mol. Its IUPAC name is N-[(2-chlorophenyl)-(4,5-dimethylthiophen-2-yl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(2-chlorophenyl)-(4,5-dimethylthiophen-2-yl)methyl]propan-1-amine
PubChem CID115800915
Molecular FormulaC16H20ClNS
Molecular Weight293.86 g/mol
Exact Mass293.10
IUPAC NameN-[(2-chlorophenyl)-(4,5-dimethylthiophen-2-yl)methyl]propan-1-amine
SMILESCCCNC(c1cc(C)c(C)s1)c1ccccc1Cl
InChIInChI=1S/C16H20ClNS/c1-4-9-18-16(13-7-5-6-8-14(13)17)15-10-11(2)12(3)19-15/h5-8,10,16,18H,4,9H2,1-3H3
InChIKeySLJOKQRJPNBSDN-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-[(2-chloro-4,5-difluorophenyl)-(4,5-dimethylthiophen-2-yl)methyl]propan-1-amine
CID 107476619
N-[(4,5-dimethylthiophen-2-yl)-(5-fluoro-2-methylphenyl)methyl]propan-1-amine
CID 115851788
N-[(2,3-difluoro-4-methylphenyl)-(4,5-dimethylthiophen-2-yl)methyl]propan-1-amine
CID 107515366
N-[(3-chlorophenyl)-(4,5-dimethylthiophen-2-yl)methyl]propan-1-amine
CID 115811211
N-[(4,5-dimethylthiophen-2-yl)-(2-methoxy-5-methylphenyl)methyl]propan-1-amine
CID 65237138
N-[(3-chloro-2-methylphenyl)-(2-chlorophenyl)methyl]propan-1-amine
CID 107102062
N-[(3-chloro-4-methoxyphenyl)-(4,5-dimethylthiophen-2-yl)methyl]propan-1-amine
CID 65237089
N-[(5-bromo-4-methylthiophen-2-yl)-(2-bromophenyl)methyl]propan-1-amine
CID 79992525
N-[(4-bromo-5-methylthiophen-2-yl)-(2,4-dichlorophenyl)methyl]propan-1-amine
CID 102827862
N-[(5-bromothiophen-2-yl)-(4,5-dimethylthiophen-2-yl)methyl]propan-1-amine
CID 65237372
N-[(2-chloro-3-fluorophenyl)-(5-chloro-4-methylthiophen-2-yl)methyl]propan-1-amine
CID 102764118
N-[(3-chloro-2-methylphenyl)-(4,5-dibromothiophen-2-yl)methyl]propan-1-amine
CID 107096598

Frequently Asked Questions

What is the IUPAC name of N-[(2-chlorophenyl)-(4,5-dimethylthiophen-2-yl)methyl]propan-1-amine?
The IUPAC name of N-[(2-chlorophenyl)-(4,5-dimethylthiophen-2-yl)methyl]propan-1-amine (CID 115800915) is N-[(2-chlorophenyl)-(4,5-dimethylthiophen-2-yl)methyl]propan-1-amine.
What is the SMILES notation for N-[(2-chlorophenyl)-(4,5-dimethylthiophen-2-yl)methyl]propan-1-amine?
The canonical SMILES for N-[(2-chlorophenyl)-(4,5-dimethylthiophen-2-yl)methyl]propan-1-amine is CCCNC(c1cc(C)c(C)s1)c1ccccc1Cl.
What is the InChIKey of N-[(2-chlorophenyl)-(4,5-dimethylthiophen-2-yl)methyl]propan-1-amine?
The InChIKey is SLJOKQRJPNBSDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClNS/c1-4-9-18-16(13-7-5-6-8-14(13)17)15-10-11(2)12(3)19-15/h5-8,10,16,18H,4,9H2,1-3H3.
What are the key properties of N-[(2-chlorophenyl)-(4,5-dimethylthiophen-2-yl)methyl]propan-1-amine?
N-[(2-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-[(2-chlorophenyl)-(4,5-dimethylthiophen-2-yl)methyl]propan-1-amine is sourced from PubChem (CID 115800915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).