3-[(5-cyano-5-methylhexyl)amino]cyclohexane-1-carboxylic acid

C15H26N2O2 — CID 106713203

IUPAC3-[(5-cyano-5-methylhexyl)amino]cyclohexane-1-carboxylic acid
SMILESCC(C)(C#N)CCCCNC1CCCC(C(=O)O)C1
InChIInChI=1S/C15H26N2O2/c1-15(2,11-16)8-3-4-9-17-13-7-5-6-12(10-13)14(18)19/h12-13,17H,3-10H2,1-2H3,(H,18,19)
InChIKeyNPCLXNYRFXCLNJ-UHFFFAOYSA-N
MW266.38 g/mol
LogP2.94
Rot. Bonds7

About 3-[(5-cyano-5-methylhexyl)amino]cyclohexane-1-carboxylic acid

3-[(5-cyano-5-methylhexyl)amino]cyclohexane-1-carboxylic acid (PubChem CID 106713203) has the molecular formula C15H26N2O2 and a molecular weight of 266.38 g/mol. Its IUPAC name is 3-[(5-cyano-5-methylhexyl)amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name3-[(5-cyano-5-methylhexyl)amino]cyclohexane-1-carboxylic acid
PubChem CID106713203
Molecular FormulaC15H26N2O2
Molecular Weight266.38 g/mol
Exact Mass266.20
IUPAC Name3-[(5-cyano-5-methylhexyl)amino]cyclohexane-1-carboxylic acid
SMILESCC(C)(C#N)CCCCNC1CCCC(C(=O)O)C1
InChIInChI=1S/C15H26N2O2/c1-15(2,11-16)8-3-4-9-17-13-7-5-6-12(10-13)14(18)19/h12-13,17H,3-10H2,1-2H3,(H,18,19)
InChIKeyNPCLXNYRFXCLNJ-UHFFFAOYSA-N
XLogP2.94
TPSA73.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.38
LogP ≤ 52.94
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-(hexylamino)cyclohexane-1-carboxylic acid
CID 63043531
5-(cycloheptylamino)-2,2-dimethylpentanenitrile
CID 65254456
3-(6-methylsulfanylhexylamino)cyclohexane-1-carboxylic acid
CID 114125026
5-(cyclopropylamino)-2,2-dimethylpentanenitrile
CID 65256303
6-[(3-methoxycyclopentyl)amino]-2,2-dimethylhexanenitrile
CID 114117991
3-(2-aminoethylamino)cyclohexane-1-carboxylic acid
CID 63652681
3-[[3-(methylamino)-3-oxopropyl]amino]cyclohexane-1-carboxylic acid
CID 63042782
6-[(3-ethyl-2-methylcyclopentyl)amino]-2,2-dimethylhexanenitrile
CID 106709376
3-[[3-(methylcarbamoylamino)-3-oxopropyl]amino]cyclohexane-1-carboxylic acid
CID 63044076
3-[2-(4-cyanophenoxy)ethylamino]cyclohexane-1-carboxylic acid
CID 63042104
2,2-dimethyl-6-[2-(3-methylcyclohexyl)ethylamino]hexanenitrile
CID 106709352
3-(cyclobutylamino)cyclohexane-1-carboxylic acid
CID 65066192

Frequently Asked Questions

What is the IUPAC name of 3-[(5-cyano-5-methylhexyl)amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 3-[(5-cyano-5-methylhexyl)amino]cyclohexane-1-carboxylic acid (CID 106713203) is 3-[(5-cyano-5-methylhexyl)amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 3-[(5-cyano-5-methylhexyl)amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 3-[(5-cyano-5-methylhexyl)amino]cyclohexane-1-carboxylic acid is CC(C)(C#N)CCCCNC1CCCC(C(=O)O)C1.
What is the InChIKey of 3-[(5-cyano-5-methylhexyl)amino]cyclohexane-1-carboxylic acid?
The InChIKey is NPCLXNYRFXCLNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N2O2/c1-15(2,11-16)8-3-4-9-17-13-7-5-6-12(10-13)14(18)19/h12-13,17H,3-10H2,1-2H3,(H,18,19).
What are the key properties of 3-[(5-cyano-5-methylhexyl)amino]cyclohexane-1-carboxylic acid?
3-[(5-cyano-5-methylhexyl)amino]cyclohexane-1-carboxylic acid has a molecular weight of 266.38 g/mol, XLogP of 2.94, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-cyano-5-methylhexyl)amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 106713203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).