3-[[[1-(2-ethoxyethyl)cyclopentyl]methylamino]methyl]benzoic acid

C18H27NO3 — CID 122031882

IUPAC3-[[[1-(2-ethoxyethyl)cyclopentyl]methylamino]methyl]benzoic acid
SMILESCCOCCC1(CNCc2cccc(C(=O)O)c2)CCCC1
InChIInChI=1S/C18H27NO3/c1-2-22-11-10-18(8-3-4-9-18)14-19-13-15-6-5-7-16(12-15)17(20)21/h5-7,12,19H,2-4,8-11,13-14H2,1H3,(H,20,21)
InChIKeyKSGLXNGLPGSBTJ-UHFFFAOYSA-N
MW305.42 g/mol
LogP3.46
Rot. Bonds9

About 3-[[[1-(2-ethoxyethyl)cyclopentyl]methylamino]methyl]benzoic acid

3-[[[1-(2-ethoxyethyl)cyclopentyl]methylamino]methyl]benzoic acid (PubChem CID 122031882) has the molecular formula C18H27NO3 and a molecular weight of 305.42 g/mol. Its IUPAC name is 3-[[[1-(2-ethoxyethyl)cyclopentyl]methylamino]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[[1-(2-ethoxyethyl)cyclopentyl]methylamino]methyl]benzoic acid
PubChem CID122031882
Molecular FormulaC18H27NO3
Molecular Weight305.42 g/mol
Exact Mass305.20
IUPAC Name3-[[[1-(2-ethoxyethyl)cyclopentyl]methylamino]methyl]benzoic acid
SMILESCCOCCC1(CNCc2cccc(C(=O)O)c2)CCCC1
InChIInChI=1S/C18H27NO3/c1-2-22-11-10-18(8-3-4-9-18)14-19-13-15-6-5-7-16(12-15)17(20)21/h5-7,12,19H,2-4,8-11,13-14H2,1H3,(H,20,21)
InChIKeyKSGLXNGLPGSBTJ-UHFFFAOYSA-N
XLogP3.46
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[[[1-(hydroxymethyl)cyclopentyl]methylamino]methyl]benzamide
CID 115358989
3-[[[1-[(3-chlorophenyl)methyl]cyclopropyl]methylamino]methyl]benzoic acid
CID 122035324
3-[[(1-methylcyclobutyl)amino]methyl]benzoic acid
CID 103264825
3-[[(2-hydroxy-1-methylcyclohexyl)methylamino]methyl]benzoic acid
CID 122031824
4-(aminomethyl)-N-[[1-(2-ethoxyethyl)cyclopentyl]methyl]benzamide;hydrochloride
CID 119339941
3-[[3-(2-ethoxyethoxymethyl)anilino]methyl]benzoic acid
CID 122029521
3-[[(1-hydroxy-4-methylcyclohexyl)methylamino]methyl]benzoic acid
CID 103253182
3-[[[2-(1-hydroxycyclopentyl)-2-methylpropyl]amino]methyl]benzoic acid
CID 122035198
3-[[[1-(4-chlorophenyl)cyclopentyl]methylamino]methyl]benzoic acid
CID 122030663
3-[[[1-(4-methylphenyl)sulfanylcyclopentyl]methylamino]methyl]benzoic acid
CID 122031754
3-[[(1-thiophen-2-ylcyclohexyl)methylamino]methyl]benzoic acid
CID 122031530
3-[[[1-(4-fluorophenyl)cyclobutyl]methylamino]methyl]benzoic acid
CID 122030882

Frequently Asked Questions

What is the IUPAC name of 3-[[[1-(2-ethoxyethyl)cyclopentyl]methylamino]methyl]benzoic acid?
The IUPAC name of 3-[[[1-(2-ethoxyethyl)cyclopentyl]methylamino]methyl]benzoic acid (CID 122031882) is 3-[[[1-(2-ethoxyethyl)cyclopentyl]methylamino]methyl]benzoic acid.
What is the SMILES notation for 3-[[[1-(2-ethoxyethyl)cyclopentyl]methylamino]methyl]benzoic acid?
The canonical SMILES for 3-[[[1-(2-ethoxyethyl)cyclopentyl]methylamino]methyl]benzoic acid is CCOCCC1(CNCc2cccc(C(=O)O)c2)CCCC1.
What is the InChIKey of 3-[[[1-(2-ethoxyethyl)cyclopentyl]methylamino]methyl]benzoic acid?
The InChIKey is KSGLXNGLPGSBTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO3/c1-2-22-11-10-18(8-3-4-9-18)14-19-13-15-6-5-7-16(12-15)17(20)21/h5-7,12,19H,2-4,8-11,13-14H2,1H3,(H,20,21).
What are the key properties of 3-[[[1-(2-ethoxyethyl)cyclopentyl]methylamino]methyl]benzoic acid?
3-[[[1-(2-ethoxyethyl)cyclopentyl]methylamino]methyl]benzoic acid has a molecular weight of 305.42 g/mol, XLogP of 3.46, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[1-(2-ethoxyethyl)cyclopentyl]methylamino]methyl]benzoic acid is sourced from PubChem (CID 122031882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).