N-[(2-chloro-4-methylphenyl)-(2-methylthiophen-3-yl)methyl]propan-1-amine

C16H20ClNS — CID 106858921

IUPACN-[(2-chloro-4-methylphenyl)-(2-methylthiophen-3-yl)methyl]propan-1-amine
SMILESCCCNC(c1ccc(C)cc1Cl)c1ccsc1C
InChIInChI=1S/C16H20ClNS/c1-4-8-18-16(13-7-9-19-12(13)3)14-6-5-11(2)10-15(14)17/h5-7,9-10,16,18H,4,8H2,1-3H3
InChIKeyRLQAGUWAQMLZJF-UHFFFAOYSA-N
MW293.86 g/mol
LogP5.11
Rot. Bonds5

About N-[(2-chloro-4-methylphenyl)-(2-methylthiophen-3-yl)methyl]propan-1-amine

N-[(2-chloro-4-methylphenyl)-(2-methylthiophen-3-yl)methyl]propan-1-amine (PubChem CID 106858921) has the molecular formula C16H20ClNS and a molecular weight of 293.86 g/mol. Its IUPAC name is N-[(2-chloro-4-methylphenyl)-(2-methylthiophen-3-yl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(2-chloro-4-methylphenyl)-(2-methylthiophen-3-yl)methyl]propan-1-amine
PubChem CID106858921
Molecular FormulaC16H20ClNS
Molecular Weight293.86 g/mol
Exact Mass293.10
IUPAC NameN-[(2-chloro-4-methylphenyl)-(2-methylthiophen-3-yl)methyl]propan-1-amine
SMILESCCCNC(c1ccc(C)cc1Cl)c1ccsc1C
InChIInChI=1S/C16H20ClNS/c1-4-8-18-16(13-7-9-19-12(13)3)14-6-5-11(2)10-15(14)17/h5-7,9-10,16,18H,4,8H2,1-3H3
InChIKeyRLQAGUWAQMLZJF-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-methylphenyl)-(2,4-dichlorophenyl)methyl]propan-1-amine
CID 106861045
N-[(2-chloro-4-methylphenyl)-(2-fluorophenyl)methyl]propan-1-amine
CID 106857172
N-[(2-chloro-4-methylphenyl)-(4-fluoro-2-methylphenyl)methyl]propan-1-amine
CID 106857492
N-[(2,4-dichlorophenyl)-(2,5-dimethylphenyl)methyl]propan-1-amine
CID 43496101
N-[(5-chloro-2-methoxyphenyl)-(2-methylthiophen-3-yl)methyl]propan-1-amine
CID 102840443
N-[(2-chloro-3-fluorophenyl)-(2-methylthiophen-3-yl)methyl]propan-1-amine
CID 102841296
N-[(2,5-difluorophenyl)-(2-methylthiophen-3-yl)methyl]propan-1-amine
CID 102832497
N-[(2-chloro-4-fluorophenyl)-(2,5-dimethylphenyl)methyl]propan-1-amine
CID 43496133
N-[(2-chloro-4-methylphenyl)-(5-ethylfuran-2-yl)methyl]propan-1-amine
CID 106861060
N-[(4-bromo-3,5-dimethylphenyl)-(2-methylthiophen-3-yl)methyl]propan-1-amine
CID 102834065
N-[(2-methoxyphenyl)-(2-methylthiophen-3-yl)methyl]propan-1-amine
CID 102831663
N-[(1,3-diethylpyrazol-5-yl)-(2-methylthiophen-3-yl)methyl]propan-1-amine
CID 102842163

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-4-methylphenyl)-(2-methylthiophen-3-yl)methyl]propan-1-amine?
The IUPAC name of N-[(2-chloro-4-methylphenyl)-(2-methylthiophen-3-yl)methyl]propan-1-amine (CID 106858921) is N-[(2-chloro-4-methylphenyl)-(2-methylthiophen-3-yl)methyl]propan-1-amine.
What is the SMILES notation for N-[(2-chloro-4-methylphenyl)-(2-methylthiophen-3-yl)methyl]propan-1-amine?
The canonical SMILES for N-[(2-chloro-4-methylphenyl)-(2-methylthiophen-3-yl)methyl]propan-1-amine is CCCNC(c1ccc(C)cc1Cl)c1ccsc1C.
What is the InChIKey of N-[(2-chloro-4-methylphenyl)-(2-methylthiophen-3-yl)methyl]propan-1-amine?
The InChIKey is RLQAGUWAQMLZJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClNS/c1-4-8-18-16(13-7-9-19-12(13)3)14-6-5-11(2)10-15(14)17/h5-7,9-10,16,18H,4,8H2,1-3H3.
What are the key properties of N-[(2-chloro-4-methylphenyl)-(2-methylthiophen-3-yl)methyl]propan-1-amine?
N-[(2-chloro-4-methylphenyl)-(2-methylthiophen-3-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-chloro-4-methylphenyl)-(2-methylthiophen-3-yl)methyl]propan-1-amine is sourced from PubChem (CID 106858921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).