4-[(pentylamino)methyl]cyclohexane-1-carboxylic acid

C13H25NO2 — CID 57220668

IUPAC4-[(pentylamino)methyl]cyclohexane-1-carboxylic acid
SMILESCCCCCNCC1CCC(C(=O)O)CC1
InChIInChI=1S/C13H25NO2/c1-2-3-4-9-14-10-11-5-7-12(8-6-11)13(15)16/h11-12,14H,2-10H2,1H3,(H,15,16)
InChIKeyRNOMHJFJVUMQNH-UHFFFAOYSA-N
MW227.35 g/mol
LogP2.66
Rot. Bonds7

About 4-[(pentylamino)methyl]cyclohexane-1-carboxylic acid

4-[(pentylamino)methyl]cyclohexane-1-carboxylic acid (PubChem CID 57220668) has the molecular formula C13H25NO2 and a molecular weight of 227.35 g/mol. Its IUPAC name is 4-[(pentylamino)methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[(pentylamino)methyl]cyclohexane-1-carboxylic acid
PubChem CID57220668
Molecular FormulaC13H25NO2
Molecular Weight227.35 g/mol
Exact Mass227.19
IUPAC Name4-[(pentylamino)methyl]cyclohexane-1-carboxylic acid
SMILESCCCCCNCC1CCC(C(=O)O)CC1
InChIInChI=1S/C13H25NO2/c1-2-3-4-9-14-10-11-5-7-12(8-6-11)13(15)16/h11-12,14H,2-10H2,1H3,(H,15,16)
InChIKeyRNOMHJFJVUMQNH-UHFFFAOYSA-N
XLogP2.66
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 ≤ 52.66
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

4-(Aminomethyl)cyclohexanecarboxylic acid
CID 5526
(1r,4r)-4-((((Tert-butoxy)carbonyl)amino)methyl)cyclohexane-1-carboxylic acid
CID 736918
4-[(Acetylamino)methyl]cyclohexanecarboxylic acid
CID 82653
(4-Carboxycyclohexyl)methylazanium
CID 444434
4-(2-Aminoethyl)cyclohexane-1-carboxylic acid hydrochloride
CID 70056706
4-Piperidine butyric acid hydrochloride
CID 16217040
4-(Piperidin-4-yl)butanoic acid
CID 5167702
8-[(Cyclohexylcarbonyl)amino]octanoic acid
CID 10149309
4-(2-Aminoethyl)cyclohexane-1-carboxylic acid
CID 13799943
trans-(1R,2R)-2-(methylamino)cyclohexane-1-carboxylic acid
CID 14901341
(3S)-5-Methyl-3-((methylamino)methyl)hexanoic acid
CID 29984342
4-(2-Methylpiperidin-4-yl)butanoic acid--hydrogen chloride (1/1)
CID 3051311

Frequently Asked Questions

What is the IUPAC name of 4-[(pentylamino)methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[(pentylamino)methyl]cyclohexane-1-carboxylic acid (CID 57220668) is 4-[(pentylamino)methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[(pentylamino)methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[(pentylamino)methyl]cyclohexane-1-carboxylic acid is CCCCCNCC1CCC(C(=O)O)CC1.
What is the InChIKey of 4-[(pentylamino)methyl]cyclohexane-1-carboxylic acid?
The InChIKey is RNOMHJFJVUMQNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO2/c1-2-3-4-9-14-10-11-5-7-12(8-6-11)13(15)16/h11-12,14H,2-10H2,1H3,(H,15,16).
What are the key properties of 4-[(pentylamino)methyl]cyclohexane-1-carboxylic acid?
4-[(pentylamino)methyl]cyclohexane-1-carboxylic acid has a molecular weight of 227.35 g/mol, XLogP of 2.66, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(pentylamino)methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 57220668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).