1-cyclopropyl-N-[(3,4-dimethoxyphenyl)methyl]-1-thiophen-2-ylmethanamine

C17H21NO2S — CID 60707211

IUPAC1-cyclopropyl-N-[(3,4-dimethoxyphenyl)methyl]-1-thiophen-2-ylmethanamine
SMILESCOc1ccc(CNC(c2cccs2)C2CC2)cc1OC
InChIInChI=1S/C17H21NO2S/c1-19-14-8-5-12(10-15(14)20-2)11-18-17(13-6-7-13)16-4-3-9-21-16/h3-5,8-10,13,17-18H,6-7,11H2,1-2H3
InChIKeyXDSWZRZHGBVCGC-UHFFFAOYSA-N
MW303.43 g/mol
LogP4.01
Rot. Bonds7

About 1-cyclopropyl-N-[(3,4-dimethoxyphenyl)methyl]-1-thiophen-2-ylmethanamine

1-cyclopropyl-N-[(3,4-dimethoxyphenyl)methyl]-1-thiophen-2-ylmethanamine (PubChem CID 60707211) has the molecular formula C17H21NO2S and a molecular weight of 303.43 g/mol. Its IUPAC name is 1-cyclopropyl-N-[(3,4-dimethoxyphenyl)methyl]-1-thiophen-2-ylmethanamine.

Molecular Properties

Compound Name1-cyclopropyl-N-[(3,4-dimethoxyphenyl)methyl]-1-thiophen-2-ylmethanamine
PubChem CID60707211
Molecular FormulaC17H21NO2S
Molecular Weight303.43 g/mol
Exact Mass303.13
IUPAC Name1-cyclopropyl-N-[(3,4-dimethoxyphenyl)methyl]-1-thiophen-2-ylmethanamine
SMILESCOc1ccc(CNC(c2cccs2)C2CC2)cc1OC
InChIInChI=1S/C17H21NO2S/c1-19-14-8-5-12(10-15(14)20-2)11-18-17(13-6-7-13)16-4-3-9-21-16/h3-5,8-10,13,17-18H,6-7,11H2,1-2H3
InChIKeyXDSWZRZHGBVCGC-UHFFFAOYSA-N
XLogP4.01
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.43
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(3-chlorophenyl)methyl]-1-cyclopropyl-1-thiophen-2-ylmethanamine
CID 60707258
4-[[[cyclopropyl(thiophen-2-yl)methyl]amino]methyl]benzoic acid
CID 122030123
N-benzyl-1-cyclopentyl-1-thiophen-2-ylmethanamine
CID 43740592
N-[(3-ethoxy-4-methoxyphenyl)methyl]-1-thiophen-2-ylpropan-1-amine
CID 61058131
N-[(4-ethoxy-3-methoxyphenyl)methyl]-1-thiophen-2-ylpropan-1-amine
CID 61057204
1-cyclopentyl-N-[(3,4-dimethoxyphenyl)methyl]ethanamine
CID 62633318
1-cyclopentyl-N-[(3,5-difluorophenyl)methyl]-1-thiophen-2-ylmethanamine
CID 103851306
2-[1-bromo-2-(3,4-dimethoxyphenyl)ethyl]thiophene
CID 61097509
methyl 2-[[cyclopropyl(thiophen-2-yl)methyl]amino]acetate
CID 60714004
1-cyclopropyl-N-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]ethanamine
CID 43400202
2-cyclopropyl-N-[(3,4-dimethoxyphenyl)methyl]propan-1-amine
CID 115592709
2-[[cyclopentyl(thiophen-2-yl)methyl]amino]-1-(2,5-dimethoxyphenyl)ethanol
CID 112840118

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-N-[(3,4-dimethoxyphenyl)methyl]-1-thiophen-2-ylmethanamine?
The IUPAC name of 1-cyclopropyl-N-[(3,4-dimethoxyphenyl)methyl]-1-thiophen-2-ylmethanamine (CID 60707211) is 1-cyclopropyl-N-[(3,4-dimethoxyphenyl)methyl]-1-thiophen-2-ylmethanamine.
What is the SMILES notation for 1-cyclopropyl-N-[(3,4-dimethoxyphenyl)methyl]-1-thiophen-2-ylmethanamine?
The canonical SMILES for 1-cyclopropyl-N-[(3,4-dimethoxyphenyl)methyl]-1-thiophen-2-ylmethanamine is COc1ccc(CNC(c2cccs2)C2CC2)cc1OC.
What is the InChIKey of 1-cyclopropyl-N-[(3,4-dimethoxyphenyl)methyl]-1-thiophen-2-ylmethanamine?
The InChIKey is XDSWZRZHGBVCGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO2S/c1-19-14-8-5-12(10-15(14)20-2)11-18-17(13-6-7-13)16-4-3-9-21-16/h3-5,8-10,13,17-18H,6-7,11H2,1-2H3.
What are the key properties of 1-cyclopropyl-N-[(3,4-dimethoxyphenyl)methyl]-1-thiophen-2-ylmethanamine?
1-cyclopropyl-N-[(3,4-dimethoxyphenyl)methyl]-1-thiophen-2-ylmethanamine has a molecular weight of 303.43 g/mol, XLogP of 4.01, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-N-[(3,4-dimethoxyphenyl)methyl]-1-thiophen-2-ylmethanamine is sourced from PubChem (CID 60707211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).