3-[(4-ethylcyclohexyl)-methylamino]butanoic acid

C13H25NO2 — CID 61449261

IUPAC3-[(4-ethylcyclohexyl)-methylamino]butanoic acid
SMILESCCC1CCC(N(C)C(C)CC(=O)O)CC1
InChIInChI=1S/C13H25NO2/c1-4-11-5-7-12(8-6-11)14(3)10(2)9-13(15)16/h10-12H,4-9H2,1-3H3,(H,15,16)
InChIKeyBVRSMSSYKGTTKP-UHFFFAOYSA-N
MW227.35 g/mol
LogP2.75
Rot. Bonds5

About 3-[(4-ethylcyclohexyl)-methylamino]butanoic acid

3-[(4-ethylcyclohexyl)-methylamino]butanoic acid (PubChem CID 61449261) has the molecular formula C13H25NO2 and a molecular weight of 227.35 g/mol. Its IUPAC name is 3-[(4-ethylcyclohexyl)-methylamino]butanoic acid.

Molecular Properties

Compound Name3-[(4-ethylcyclohexyl)-methylamino]butanoic acid
PubChem CID61449261
Molecular FormulaC13H25NO2
Molecular Weight227.35 g/mol
Exact Mass227.19
IUPAC Name3-[(4-ethylcyclohexyl)-methylamino]butanoic acid
SMILESCCC1CCC(N(C)C(C)CC(=O)O)CC1
InChIInChI=1S/C13H25NO2/c1-4-11-5-7-12(8-6-11)14(3)10(2)9-13(15)16/h10-12H,4-9H2,1-3H3,(H,15,16)
InChIKeyBVRSMSSYKGTTKP-UHFFFAOYSA-N
XLogP2.75
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.35
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(4-aminocyclohexyl)-methylamino]butanoic acid
CID 79121835
4-[(4-ethylcyclohexyl)-methylamino]-4-oxobutanoic acid
CID 54907859
3-[(4-ethylcyclohexyl)-methylamino]-2-methyl-3-oxopropanoic acid
CID 114897738
3-[methyl(thian-3-yl)amino]butanoic acid
CID 110838575
4-[cyclopentyl(methyl)amino]pentan-2-one
CID 64698717
N-(4-ethylcyclohexyl)-4-hydroxy-N-methylpentanamide
CID 79191579
4-[[(4-ethylcyclohexyl)-methylcarbamoyl]amino]-3-methoxybutanoic acid
CID 103158823
4-ethyl-N-methyl-N-(2-methylpropyl)cyclohexan-1-amine
CID 155402155
4-[cycloheptyl(methyl)amino]pentan-2-one
CID 64696664
ethyl 2-[(4-ethylcyclohexyl)-methylamino]pentanoate
CID 83041492
acetic acid;ethylcyclopropane
CID 175213909
2-[(4-ethylcyclohexyl)-methylamino]-1-phenylbutan-1-one
CID 63566462

Frequently Asked Questions

What is the IUPAC name of 3-[(4-ethylcyclohexyl)-methylamino]butanoic acid?
The IUPAC name of 3-[(4-ethylcyclohexyl)-methylamino]butanoic acid (CID 61449261) is 3-[(4-ethylcyclohexyl)-methylamino]butanoic acid.
What is the SMILES notation for 3-[(4-ethylcyclohexyl)-methylamino]butanoic acid?
The canonical SMILES for 3-[(4-ethylcyclohexyl)-methylamino]butanoic acid is CCC1CCC(N(C)C(C)CC(=O)O)CC1.
What is the InChIKey of 3-[(4-ethylcyclohexyl)-methylamino]butanoic acid?
The InChIKey is BVRSMSSYKGTTKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO2/c1-4-11-5-7-12(8-6-11)14(3)10(2)9-13(15)16/h10-12H,4-9H2,1-3H3,(H,15,16).
What are the key properties of 3-[(4-ethylcyclohexyl)-methylamino]butanoic acid?
3-[(4-ethylcyclohexyl)-methylamino]butanoic acid has a molecular weight of 227.35 g/mol, XLogP of 2.75, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-ethylcyclohexyl)-methylamino]butanoic acid is sourced from PubChem (CID 61449261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).