3-(hexylamino)cyclohexane-1-carboxylic acid

C13H25NO2 — CID 63043531

IUPAC3-(hexylamino)cyclohexane-1-carboxylic acid
SMILESCCCCCCNC1CCCC(C(=O)O)C1
InChIInChI=1S/C13H25NO2/c1-2-3-4-5-9-14-12-8-6-7-11(10-12)13(15)16/h11-12,14H,2-10H2,1H3,(H,15,16)
InChIKeyAQSUPYGUESFIDT-UHFFFAOYSA-N
MW227.35 g/mol
LogP2.80
Rot. Bonds7

About 3-(hexylamino)cyclohexane-1-carboxylic acid

3-(hexylamino)cyclohexane-1-carboxylic acid (PubChem CID 63043531) has the molecular formula C13H25NO2 and a molecular weight of 227.35 g/mol. Its IUPAC name is 3-(hexylamino)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name3-(hexylamino)cyclohexane-1-carboxylic acid
PubChem CID63043531
Molecular FormulaC13H25NO2
Molecular Weight227.35 g/mol
Exact Mass227.19
IUPAC Name3-(hexylamino)cyclohexane-1-carboxylic acid
SMILESCCCCCCNC1CCCC(C(=O)O)C1
InChIInChI=1S/C13H25NO2/c1-2-3-4-5-9-14-12-8-6-7-11(10-12)13(15)16/h11-12,14H,2-10H2,1H3,(H,15,16)
InChIKeyAQSUPYGUESFIDT-UHFFFAOYSA-N
XLogP2.80
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.35
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(6-methylsulfanylhexylamino)cyclohexane-1-carboxylic acid
CID 114125026
4-(pentylamino)cyclohexane-1-carboxylic acid
CID 60810044
3-(2-aminoethylamino)cyclohexane-1-carboxylic acid
CID 63652681
3-[(5-cyano-5-methylhexyl)amino]cyclohexane-1-carboxylic acid
CID 106713203
3-[[3-(methylamino)-3-oxopropyl]amino]cyclohexane-1-carboxylic acid
CID 63042782
3-methyl-N-octylcyclopentan-1-amine
CID 115566670
N-hexyl-3-propan-2-ylcyclohexan-1-amine
CID 107447898
3-hexylcyclohexane-1-carboxylic acid
CID 66817282
N-dodecylcyclohexanamine
CID 3679395
3-cyclopropyl-N-pentylcyclohexan-1-amine
CID 64596400
N-pentyl-3-propan-2-ylcyclohexan-1-amine
CID 107447748
2-(pentylamino)cyclopropane-1-carboxylic acid
CID 117027619

Frequently Asked Questions

What is the IUPAC name of 3-(hexylamino)cyclohexane-1-carboxylic acid?
The IUPAC name of 3-(hexylamino)cyclohexane-1-carboxylic acid (CID 63043531) is 3-(hexylamino)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 3-(hexylamino)cyclohexane-1-carboxylic acid?
The canonical SMILES for 3-(hexylamino)cyclohexane-1-carboxylic acid is CCCCCCNC1CCCC(C(=O)O)C1.
What is the InChIKey of 3-(hexylamino)cyclohexane-1-carboxylic acid?
The InChIKey is AQSUPYGUESFIDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO2/c1-2-3-4-5-9-14-12-8-6-7-11(10-12)13(15)16/h11-12,14H,2-10H2,1H3,(H,15,16).
What are the key properties of 3-(hexylamino)cyclohexane-1-carboxylic acid?
3-(hexylamino)cyclohexane-1-carboxylic acid has a molecular weight of 227.35 g/mol, XLogP of 2.80, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(hexylamino)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 63043531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).