methyl 3-[(3,4-dimethylphenyl)methylamino]-3-thiophen-2-ylpropanoate

C17H21NO2S — CID 43787009

IUPACmethyl 3-[(3,4-dimethylphenyl)methylamino]-3-thiophen-2-ylpropanoate
SMILESCOC(=O)CC(NCc1ccc(C)c(C)c1)c1cccs1
InChIInChI=1S/C17H21NO2S/c1-12-6-7-14(9-13(12)2)11-18-15(10-17(19)20-3)16-5-4-8-21-16/h4-9,15,18H,10-11H2,1-3H3
InChIKeyKGSIMJDJFVLJPW-UHFFFAOYSA-N
MW303.43 g/mol
LogP3.76
Rot. Bonds6

About methyl 3-[(3,4-dimethylphenyl)methylamino]-3-thiophen-2-ylpropanoate

methyl 3-[(3,4-dimethylphenyl)methylamino]-3-thiophen-2-ylpropanoate (PubChem CID 43787009) has the molecular formula C17H21NO2S and a molecular weight of 303.43 g/mol. Its IUPAC name is methyl 3-[(3,4-dimethylphenyl)methylamino]-3-thiophen-2-ylpropanoate.

Molecular Properties

Compound Namemethyl 3-[(3,4-dimethylphenyl)methylamino]-3-thiophen-2-ylpropanoate
PubChem CID43787009
Molecular FormulaC17H21NO2S
Molecular Weight303.43 g/mol
Exact Mass303.13
IUPAC Namemethyl 3-[(3,4-dimethylphenyl)methylamino]-3-thiophen-2-ylpropanoate
SMILESCOC(=O)CC(NCc1ccc(C)c(C)c1)c1cccs1
InChIInChI=1S/C17H21NO2S/c1-12-6-7-14(9-13(12)2)11-18-15(10-17(19)20-3)16-5-4-8-21-16/h4-9,15,18H,10-11H2,1-3H3
InChIKeyKGSIMJDJFVLJPW-UHFFFAOYSA-N
XLogP3.76
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.43
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-[(3-bromo-4-fluorophenyl)methylamino]-3-thiophen-2-ylpropanoate
CID 43725007
methyl 3-[(2-hydroxy-3-methylphenyl)methylamino]-3-thiophen-2-ylpropanoate
CID 115951352
methyl 3-[(2-hydroxyphenyl)methylamino]-3-thiophen-2-ylpropanoate
CID 43724977
methyl 3-[(2-methoxyphenyl)methylamino]-3-thiophen-2-ylpropanoate
CID 43724941
N-[(4-methoxy-3-methylphenyl)methyl]-1-thiophen-2-ylpropan-1-amine
CID 61058748
methyl 3-[(2-methyl-1,3-thiazol-4-yl)methylamino]-3-thiophen-2-ylpropanoate
CID 43725034
methyl 3-[(2-bromophenyl)methylamino]-3-thiophen-2-ylpropanoate
CID 43724993
methyl 3-[(4-cyanothiophen-2-yl)methylamino]-3-thiophen-2-ylpropanoate
CID 79614184
methyl 3-[(5-methyl-1H-pyrazol-4-yl)methylamino]-3-thiophen-2-ylpropanoate
CID 43725038
methyl 3-(cyclopropylmethylamino)-3-thiophen-2-ylpropanoate
CID 43725040
3-[(3-methylphenyl)methylamino]-3-thiophen-2-ylpropanoic acid
CID 43727634
methyl 3-[(2-cyanophenyl)methylamino]-3-thiophen-2-ylpropanoate
CID 104696216

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3,4-dimethylphenyl)methylamino]-3-thiophen-2-ylpropanoate?
The IUPAC name of methyl 3-[(3,4-dimethylphenyl)methylamino]-3-thiophen-2-ylpropanoate (CID 43787009) is methyl 3-[(3,4-dimethylphenyl)methylamino]-3-thiophen-2-ylpropanoate.
What is the SMILES notation for methyl 3-[(3,4-dimethylphenyl)methylamino]-3-thiophen-2-ylpropanoate?
The canonical SMILES for methyl 3-[(3,4-dimethylphenyl)methylamino]-3-thiophen-2-ylpropanoate is COC(=O)CC(NCc1ccc(C)c(C)c1)c1cccs1.
What is the InChIKey of methyl 3-[(3,4-dimethylphenyl)methylamino]-3-thiophen-2-ylpropanoate?
The InChIKey is KGSIMJDJFVLJPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO2S/c1-12-6-7-14(9-13(12)2)11-18-15(10-17(19)20-3)16-5-4-8-21-16/h4-9,15,18H,10-11H2,1-3H3.
What are the key properties of methyl 3-[(3,4-dimethylphenyl)methylamino]-3-thiophen-2-ylpropanoate?
methyl 3-[(3,4-dimethylphenyl)methylamino]-3-thiophen-2-ylpropanoate has a molecular weight of 303.43 g/mol, XLogP of 3.76, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(3,4-dimethylphenyl)methylamino]-3-thiophen-2-ylpropanoate is sourced from PubChem (CID 43787009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).