3-[[[2-(1-hydroxycyclopentyl)-2-methylpropyl]amino]methyl]benzoic acid

C17H25NO3 — CID 122035198

IUPAC3-[[[2-(1-hydroxycyclopentyl)-2-methylpropyl]amino]methyl]benzoic acid
SMILESCC(C)(CNCc1cccc(C(=O)O)c1)C1(O)CCCC1
InChIInChI=1S/C17H25NO3/c1-16(2,17(21)8-3-4-9-17)12-18-11-13-6-5-7-14(10-13)15(19)20/h5-7,10,18,21H,3-4,8-9,11-12H2,1-2H3,(H,19,20)
InChIKeyZYOPDHIDEWSEJJ-UHFFFAOYSA-N
MW291.39 g/mol
LogP2.81
Rot. Bonds6

About 3-[[[2-(1-hydroxycyclopentyl)-2-methylpropyl]amino]methyl]benzoic acid

3-[[[2-(1-hydroxycyclopentyl)-2-methylpropyl]amino]methyl]benzoic acid (PubChem CID 122035198) has the molecular formula C17H25NO3 and a molecular weight of 291.39 g/mol. Its IUPAC name is 3-[[[2-(1-hydroxycyclopentyl)-2-methylpropyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[[2-(1-hydroxycyclopentyl)-2-methylpropyl]amino]methyl]benzoic acid
PubChem CID122035198
Molecular FormulaC17H25NO3
Molecular Weight291.39 g/mol
Exact Mass291.18
IUPAC Name3-[[[2-(1-hydroxycyclopentyl)-2-methylpropyl]amino]methyl]benzoic acid
SMILESCC(C)(CNCc1cccc(C(=O)O)c1)C1(O)CCCC1
InChIInChI=1S/C17H25NO3/c1-16(2,17(21)8-3-4-9-17)12-18-11-13-6-5-7-14(10-13)15(19)20/h5-7,10,18,21H,3-4,8-9,11-12H2,1-2H3,(H,19,20)
InChIKeyZYOPDHIDEWSEJJ-UHFFFAOYSA-N
XLogP2.81
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 52.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[(1-methylcyclobutyl)amino]methyl]benzoic acid
CID 103264825
3-[[(4-hydroxy-2,2-dimethylbutyl)amino]methyl]benzoic acid
CID 114150242
3-[[(1-hydroxy-4-methylcyclohexyl)methylamino]methyl]benzoic acid
CID 103253182
3-[[(2-hydroxy-1-methylcyclohexyl)methylamino]methyl]benzoic acid
CID 122031824
3-[[[2-(4-bromophenyl)-2-methylpropyl]amino]methyl]benzoic acid
CID 122030356
3-[[[2-(1-aminocyclopentyl)acetyl]amino]methyl]benzoic acid
CID 64678387
3-[[[1-(2-ethoxyethyl)cyclopentyl]methylamino]methyl]benzoic acid
CID 122031882
3-[[[3-(3-chlorophenyl)-2,2-dimethylpropyl]amino]methyl]benzoic acid
CID 122031915
3-[[[1-(4-methylphenyl)sulfanylcyclopentyl]methylamino]methyl]benzoic acid
CID 122031754
3-[[[1-(4-chlorophenyl)cyclopentyl]methylamino]methyl]benzoic acid
CID 122030663
3-[[(2-ethyl-2-methoxycarbonylbutyl)amino]methyl]benzoic acid
CID 122032663
3-[[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]methyl]benzoic acid
CID 103263214

Frequently Asked Questions

What is the IUPAC name of 3-[[[2-(1-hydroxycyclopentyl)-2-methylpropyl]amino]methyl]benzoic acid?
The IUPAC name of 3-[[[2-(1-hydroxycyclopentyl)-2-methylpropyl]amino]methyl]benzoic acid (CID 122035198) is 3-[[[2-(1-hydroxycyclopentyl)-2-methylpropyl]amino]methyl]benzoic acid.
What is the SMILES notation for 3-[[[2-(1-hydroxycyclopentyl)-2-methylpropyl]amino]methyl]benzoic acid?
The canonical SMILES for 3-[[[2-(1-hydroxycyclopentyl)-2-methylpropyl]amino]methyl]benzoic acid is CC(C)(CNCc1cccc(C(=O)O)c1)C1(O)CCCC1.
What is the InChIKey of 3-[[[2-(1-hydroxycyclopentyl)-2-methylpropyl]amino]methyl]benzoic acid?
The InChIKey is ZYOPDHIDEWSEJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO3/c1-16(2,17(21)8-3-4-9-17)12-18-11-13-6-5-7-14(10-13)15(19)20/h5-7,10,18,21H,3-4,8-9,11-12H2,1-2H3,(H,19,20).
What are the key properties of 3-[[[2-(1-hydroxycyclopentyl)-2-methylpropyl]amino]methyl]benzoic acid?
3-[[[2-(1-hydroxycyclopentyl)-2-methylpropyl]amino]methyl]benzoic acid has a molecular weight of 291.39 g/mol, XLogP of 2.81, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[2-(1-hydroxycyclopentyl)-2-methylpropyl]amino]methyl]benzoic acid is sourced from PubChem (CID 122035198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).