N-[(3-chlorothiophen-2-yl)-(2,4,6-trimethylphenyl)methyl]propan-1-amine

C17H22ClNS — CID 80529576

IUPACN-[(3-chlorothiophen-2-yl)-(2,4,6-trimethylphenyl)methyl]propan-1-amine
SMILESCCCNC(c1sccc1Cl)c1c(C)cc(C)cc1C
InChIInChI=1S/C17H22ClNS/c1-5-7-19-16(17-14(18)6-8-20-17)15-12(3)9-11(2)10-13(15)4/h6,8-10,16,19H,5,7H2,1-4H3
InChIKeyFASMRAJHGILLHS-UHFFFAOYSA-N
MW307.89 g/mol
LogP5.42
Rot. Bonds5

About N-[(3-chlorothiophen-2-yl)-(2,4,6-trimethylphenyl)methyl]propan-1-amine

N-[(3-chlorothiophen-2-yl)-(2,4,6-trimethylphenyl)methyl]propan-1-amine (PubChem CID 80529576) has the molecular formula C17H22ClNS and a molecular weight of 307.89 g/mol. Its IUPAC name is N-[(3-chlorothiophen-2-yl)-(2,4,6-trimethylphenyl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(3-chlorothiophen-2-yl)-(2,4,6-trimethylphenyl)methyl]propan-1-amine
PubChem CID80529576
Molecular FormulaC17H22ClNS
Molecular Weight307.89 g/mol
Exact Mass307.12
IUPAC NameN-[(3-chlorothiophen-2-yl)-(2,4,6-trimethylphenyl)methyl]propan-1-amine
SMILESCCCNC(c1sccc1Cl)c1c(C)cc(C)cc1C
InChIInChI=1S/C17H22ClNS/c1-5-7-19-16(17-14(18)6-8-20-17)15-12(3)9-11(2)10-13(15)4/h6,8-10,16,19H,5,7H2,1-4H3
InChIKeyFASMRAJHGILLHS-UHFFFAOYSA-N
XLogP5.42
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500307.89
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(2-fluoro-4,6-dimethylphenyl)-(3-methylthiophen-2-yl)methyl]propan-1-amine
CID 106883539
N-[(3-chlorothiophen-2-yl)-(5-methylpyrimidin-2-yl)methyl]propan-1-amine
CID 107360108
N-[(3-chlorothiophen-2-yl)-phenylmethyl]propan-1-amine
CID 80529572
N-[(2,6-dichlorophenyl)-(3-methylthiophen-2-yl)methyl]propan-1-amine
CID 63503475
N-[(3-chlorothiophen-2-yl)-(2,5-dichlorophenyl)methyl]propan-1-amine
CID 80529364
N-[(3-chlorothiophen-2-yl)-(2-fluoro-3-methylphenyl)methyl]propan-1-amine
CID 81477482
N-[(3-chlorothiophen-2-yl)-(4-methoxy-2,5-dimethylphenyl)methyl]propan-1-amine
CID 105032918
N-[(3-chlorothiophen-2-yl)-thiophen-3-ylmethyl]propan-1-amine
CID 80529345
N-[(3-bromothiophen-2-yl)-(2-methoxy-4,6-dimethylphenyl)methyl]propan-1-amine
CID 106682117
N-[(3-chlorothiophen-2-yl)-(4-propylphenyl)methyl]propan-1-amine
CID 80644875
N-[(5-bromo-2-methoxy-4-methylphenyl)-(3-chlorothiophen-2-yl)methyl]propan-1-amine
CID 80644169
N-[(2-bromophenyl)-(3-chlorothiophen-2-yl)methyl]propan-1-amine
CID 80529530

Frequently Asked Questions

What is the IUPAC name of N-[(3-chlorothiophen-2-yl)-(2,4,6-trimethylphenyl)methyl]propan-1-amine?
The IUPAC name of N-[(3-chlorothiophen-2-yl)-(2,4,6-trimethylphenyl)methyl]propan-1-amine (CID 80529576) is N-[(3-chlorothiophen-2-yl)-(2,4,6-trimethylphenyl)methyl]propan-1-amine.
What is the SMILES notation for N-[(3-chlorothiophen-2-yl)-(2,4,6-trimethylphenyl)methyl]propan-1-amine?
The canonical SMILES for N-[(3-chlorothiophen-2-yl)-(2,4,6-trimethylphenyl)methyl]propan-1-amine is CCCNC(c1sccc1Cl)c1c(C)cc(C)cc1C.
What is the InChIKey of N-[(3-chlorothiophen-2-yl)-(2,4,6-trimethylphenyl)methyl]propan-1-amine?
The InChIKey is FASMRAJHGILLHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClNS/c1-5-7-19-16(17-14(18)6-8-20-17)15-12(3)9-11(2)10-13(15)4/h6,8-10,16,19H,5,7H2,1-4H3.
What are the key properties of N-[(3-chlorothiophen-2-yl)-(2,4,6-trimethylphenyl)methyl]propan-1-amine?
N-[(3-chlorothiophen-2-yl)-(2,4,6-trimethylphenyl)methyl]propan-1-amine has a molecular weight of 307.89 g/mol, XLogP of 5.42, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chlorothiophen-2-yl)-(2,4,6-trimethylphenyl)methyl]propan-1-amine is sourced from PubChem (CID 80529576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).