2-[(2,2-dimethylcyclohexyl)-methylamino]butanoic acid

C13H25NO2 — CID 79852345

IUPAC2-[(2,2-dimethylcyclohexyl)-methylamino]butanoic acid
SMILESCCC(C(=O)O)N(C)C1CCCCC1(C)C
InChIInChI=1S/C13H25NO2/c1-5-10(12(15)16)14(4)11-8-6-7-9-13(11,2)3/h10-11H,5-9H2,1-4H3,(H,15,16)
InChIKeyNESGJGHGHRVAFB-UHFFFAOYSA-N
MW227.35 g/mol
LogP2.75
Rot. Bonds4

About 2-[(2,2-dimethylcyclohexyl)-methylamino]butanoic acid

2-[(2,2-dimethylcyclohexyl)-methylamino]butanoic acid (PubChem CID 79852345) has the molecular formula C13H25NO2 and a molecular weight of 227.35 g/mol. Its IUPAC name is 2-[(2,2-dimethylcyclohexyl)-methylamino]butanoic acid.

Molecular Properties

Compound Name2-[(2,2-dimethylcyclohexyl)-methylamino]butanoic acid
PubChem CID79852345
Molecular FormulaC13H25NO2
Molecular Weight227.35 g/mol
Exact Mass227.19
IUPAC Name2-[(2,2-dimethylcyclohexyl)-methylamino]butanoic acid
SMILESCCC(C(=O)O)N(C)C1CCCCC1(C)C
InChIInChI=1S/C13H25NO2/c1-5-10(12(15)16)14(4)11-8-6-7-9-13(11,2)3/h10-11H,5-9H2,1-4H3,(H,15,16)
InChIKeyNESGJGHGHRVAFB-UHFFFAOYSA-N
XLogP2.75
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
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

2-[carboxymethyl-(2,2-dimethylcyclohexyl)amino]acetic acid
CID 79852520
2-[methyl(6-oxaspiro[4.5]decan-9-yl)amino]butanoic acid
CID 79893899
2-[(4-tert-butylcyclohexyl)-methylamino]butanoic acid
CID 65067690
2-[methyl(oxepan-4-yl)amino]butanoic acid
CID 65080725
2-[[(2-hydroxycyclohexyl)-methylcarbamoyl]-methylamino]butanoic acid
CID 102633462
2-(2,2-dimethylcyclohexyl)-2-hydroxyacetic acid
CID 79852423
N,N,2,2-tetramethylcyclohexane-1-carboxamide
CID 107180263
2-[cyclohexyl(methyl)amino]-3-methoxypropanoic acid
CID 103224494
2-[2-carboxypropyl(cyclohexanecarbonyl)amino]butanoic acid
CID 82324234
2-[methyl-[(2R)-piperidine-2-carbonyl]amino]butanoic acid
CID 104913782
N,N-diethyl-2,2-dimethylcyclopentan-1-amine
CID 126990162
2-[(1-amino-3-methylcyclohexanecarbonyl)-methylamino]butanoic acid
CID 64554226

Frequently Asked Questions

What is the IUPAC name of 2-[(2,2-dimethylcyclohexyl)-methylamino]butanoic acid?
The IUPAC name of 2-[(2,2-dimethylcyclohexyl)-methylamino]butanoic acid (CID 79852345) is 2-[(2,2-dimethylcyclohexyl)-methylamino]butanoic acid.
What is the SMILES notation for 2-[(2,2-dimethylcyclohexyl)-methylamino]butanoic acid?
The canonical SMILES for 2-[(2,2-dimethylcyclohexyl)-methylamino]butanoic acid is CCC(C(=O)O)N(C)C1CCCCC1(C)C.
What is the InChIKey of 2-[(2,2-dimethylcyclohexyl)-methylamino]butanoic acid?
The InChIKey is NESGJGHGHRVAFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO2/c1-5-10(12(15)16)14(4)11-8-6-7-9-13(11,2)3/h10-11H,5-9H2,1-4H3,(H,15,16).
What are the key properties of 2-[(2,2-dimethylcyclohexyl)-methylamino]butanoic acid?
2-[(2,2-dimethylcyclohexyl)-methylamino]butanoic acid has a molecular weight of 227.35 g/mol, XLogP of 2.75, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,2-dimethylcyclohexyl)-methylamino]butanoic acid is sourced from PubChem (CID 79852345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).