3-[[(1-thiophen-2-ylcyclohexyl)methylamino]methyl]benzoic acid

C19H23NO2S — CID 122031530

IUPAC3-[[(1-thiophen-2-ylcyclohexyl)methylamino]methyl]benzoic acid
SMILESO=C(O)c1cccc(CNCC2(c3cccs3)CCCCC2)c1
InChIInChI=1S/C19H23NO2S/c21-18(22)16-7-4-6-15(12-16)13-20-14-19(9-2-1-3-10-19)17-8-5-11-23-17/h4-8,11-12,20H,1-3,9-10,13-14H2,(H,21,22)
InChIKeySMRBBMQQOLHBDY-UHFFFAOYSA-N
MW329.47 g/mol
LogP4.44
Rot. Bonds6

About 3-[[(1-thiophen-2-ylcyclohexyl)methylamino]methyl]benzoic acid

3-[[(1-thiophen-2-ylcyclohexyl)methylamino]methyl]benzoic acid (PubChem CID 122031530) has the molecular formula C19H23NO2S and a molecular weight of 329.47 g/mol. Its IUPAC name is 3-[[(1-thiophen-2-ylcyclohexyl)methylamino]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[(1-thiophen-2-ylcyclohexyl)methylamino]methyl]benzoic acid
PubChem CID122031530
Molecular FormulaC19H23NO2S
Molecular Weight329.47 g/mol
Exact Mass329.14
IUPAC Name3-[[(1-thiophen-2-ylcyclohexyl)methylamino]methyl]benzoic acid
SMILESO=C(O)c1cccc(CNCC2(c3cccs3)CCCCC2)c1
InChIInChI=1S/C19H23NO2S/c21-18(22)16-7-4-6-15(12-16)13-20-14-19(9-2-1-3-10-19)17-8-5-11-23-17/h4-8,11-12,20H,1-3,9-10,13-14H2,(H,21,22)
InChIKeySMRBBMQQOLHBDY-UHFFFAOYSA-N
XLogP4.44
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.47
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[[1-(4-chlorophenyl)cyclopentyl]methylamino]methyl]benzoic acid
CID 122030663
3-[[[1-(4-fluorophenyl)cyclobutyl]methylamino]methyl]benzoic acid
CID 122030882
3-[[[1-(4-chlorophenyl)cyclopropyl]methylamino]methyl]benzoic acid
CID 122030975
4-(aminomethyl)-N-[(1-thiophen-2-ylcyclohexyl)methyl]benzamide
CID 119332535
3-[[(1-methylcyclobutyl)amino]methyl]benzoic acid
CID 103264825
3-[[(2-hydroxy-1-methylcyclohexyl)methylamino]methyl]benzoic acid
CID 122031824
3-[(spiro[5.5]undecan-3-ylamino)methyl]benzoic acid
CID 122033330
3-[[[1-[(3-chlorophenyl)methyl]cyclopropyl]methylamino]methyl]benzoic acid
CID 122035324
3-[[[1-(2-ethoxyethyl)cyclopentyl]methylamino]methyl]benzoic acid
CID 122031882
3-[[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methylamino]methyl]benzoic acid
CID 122031653
3-[[[2-(1-hydroxycyclopentyl)-2-methylpropyl]amino]methyl]benzoic acid
CID 122035198
3-[[(1-hydroxy-4-methylcyclohexyl)methylamino]methyl]benzoic acid
CID 103253182

Frequently Asked Questions

What is the IUPAC name of 3-[[(1-thiophen-2-ylcyclohexyl)methylamino]methyl]benzoic acid?
The IUPAC name of 3-[[(1-thiophen-2-ylcyclohexyl)methylamino]methyl]benzoic acid (CID 122031530) is 3-[[(1-thiophen-2-ylcyclohexyl)methylamino]methyl]benzoic acid.
What is the SMILES notation for 3-[[(1-thiophen-2-ylcyclohexyl)methylamino]methyl]benzoic acid?
The canonical SMILES for 3-[[(1-thiophen-2-ylcyclohexyl)methylamino]methyl]benzoic acid is O=C(O)c1cccc(CNCC2(c3cccs3)CCCCC2)c1.
What is the InChIKey of 3-[[(1-thiophen-2-ylcyclohexyl)methylamino]methyl]benzoic acid?
The InChIKey is SMRBBMQQOLHBDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO2S/c21-18(22)16-7-4-6-15(12-16)13-20-14-19(9-2-1-3-10-19)17-8-5-11-23-17/h4-8,11-12,20H,1-3,9-10,13-14H2,(H,21,22).
What are the key properties of 3-[[(1-thiophen-2-ylcyclohexyl)methylamino]methyl]benzoic acid?
3-[[(1-thiophen-2-ylcyclohexyl)methylamino]methyl]benzoic acid has a molecular weight of 329.47 g/mol, XLogP of 4.44, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1-thiophen-2-ylcyclohexyl)methylamino]methyl]benzoic acid is sourced from PubChem (CID 122031530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).