4-[[[cyclopropyl(thiophen-2-yl)methyl]amino]methyl]benzoic acid

C16H17NO2S — CID 122030123

IUPAC4-[[[cyclopropyl(thiophen-2-yl)methyl]amino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CNC(c2cccs2)C2CC2)cc1
InChIInChI=1S/C16H17NO2S/c18-16(19)13-5-3-11(4-6-13)10-17-15(12-7-8-12)14-2-1-9-20-14/h1-6,9,12,15,17H,7-8,10H2,(H,18,19)
InChIKeyMWUXMFCFTBYSOG-UHFFFAOYSA-N
MW287.38 g/mol
LogP3.69
Rot. Bonds6

About 4-[[[cyclopropyl(thiophen-2-yl)methyl]amino]methyl]benzoic acid

4-[[[cyclopropyl(thiophen-2-yl)methyl]amino]methyl]benzoic acid (PubChem CID 122030123) has the molecular formula C16H17NO2S and a molecular weight of 287.38 g/mol. Its IUPAC name is 4-[[[cyclopropyl(thiophen-2-yl)methyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[cyclopropyl(thiophen-2-yl)methyl]amino]methyl]benzoic acid
PubChem CID122030123
Molecular FormulaC16H17NO2S
Molecular Weight287.38 g/mol
Exact Mass287.10
IUPAC Name4-[[[cyclopropyl(thiophen-2-yl)methyl]amino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CNC(c2cccs2)C2CC2)cc1
InChIInChI=1S/C16H17NO2S/c18-16(19)13-5-3-11(4-6-13)10-17-15(12-7-8-12)14-2-1-9-20-14/h1-6,9,12,15,17H,7-8,10H2,(H,18,19)
InChIKeyMWUXMFCFTBYSOG-UHFFFAOYSA-N
XLogP3.69
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.38
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-benzyl-1-cyclopentyl-1-thiophen-2-ylmethanamine
CID 43740592
N-[(3-chlorophenyl)methyl]-1-cyclopropyl-1-thiophen-2-ylmethanamine
CID 60707258
2-[[cyclopropyl(thiophen-2-yl)methyl]amino]-1-pyrrolidin-1-ylethanone
CID 113220009
1-cyclopropyl-N-[(3,4-dimethoxyphenyl)methyl]-1-thiophen-2-ylmethanamine
CID 60707211
methyl 2-[[cyclopropyl(thiophen-2-yl)methyl]amino]acetate
CID 60714004
N-tert-butyl-2-[[cyclopropyl(thiophen-2-yl)methyl]amino]acetamide
CID 113220254
1-cyclopropyl-N-(1,3-thiazol-4-ylmethyl)-1-thiophen-2-ylmethanamine
CID 60713993
1-cyclopentyl-N-[(3,5-difluorophenyl)methyl]-1-thiophen-2-ylmethanamine
CID 103851306
1-[(R)-cyclopropyl(thiophen-2-yl)methyl]-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]urea
CID 25470742
3-[[[cyclopropyl(thiophen-2-yl)methyl]amino]methyl]pentan-3-ol
CID 65108397
N-[cyclopropyl(thiophen-2-yl)methyl]propan-1-amine
CID 43495964
3-[[cyclopropyl(thiophen-2-yl)methyl]amino]-2-methylpropane-1,2-diol
CID 66169808

Frequently Asked Questions

What is the IUPAC name of 4-[[[cyclopropyl(thiophen-2-yl)methyl]amino]methyl]benzoic acid?
The IUPAC name of 4-[[[cyclopropyl(thiophen-2-yl)methyl]amino]methyl]benzoic acid (CID 122030123) is 4-[[[cyclopropyl(thiophen-2-yl)methyl]amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[cyclopropyl(thiophen-2-yl)methyl]amino]methyl]benzoic acid?
The canonical SMILES for 4-[[[cyclopropyl(thiophen-2-yl)methyl]amino]methyl]benzoic acid is O=C(O)c1ccc(CNC(c2cccs2)C2CC2)cc1.
What is the InChIKey of 4-[[[cyclopropyl(thiophen-2-yl)methyl]amino]methyl]benzoic acid?
The InChIKey is MWUXMFCFTBYSOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO2S/c18-16(19)13-5-3-11(4-6-13)10-17-15(12-7-8-12)14-2-1-9-20-14/h1-6,9,12,15,17H,7-8,10H2,(H,18,19).
What are the key properties of 4-[[[cyclopropyl(thiophen-2-yl)methyl]amino]methyl]benzoic acid?
4-[[[cyclopropyl(thiophen-2-yl)methyl]amino]methyl]benzoic acid has a molecular weight of 287.38 g/mol, XLogP of 3.69, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[cyclopropyl(thiophen-2-yl)methyl]amino]methyl]benzoic acid is sourced from PubChem (CID 122030123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).