5-[(1-hydroxy-3-methylcyclohexyl)methylamino]pentanoic acid

C13H25NO3 — CID 103254347

IUPAC5-[(1-hydroxy-3-methylcyclohexyl)methylamino]pentanoic acid
SMILESCC1CCCC(O)(CNCCCCC(=O)O)C1
InChIInChI=1S/C13H25NO3/c1-11-5-4-7-13(17,9-11)10-14-8-3-2-6-12(15)16/h11,14,17H,2-10H2,1H3,(H,15,16)
InChIKeyOCODLWPRVAWWDV-UHFFFAOYSA-N
MW243.35 g/mol
LogP1.77
Rot. Bonds7

About 5-[(1-hydroxy-3-methylcyclohexyl)methylamino]pentanoic acid

5-[(1-hydroxy-3-methylcyclohexyl)methylamino]pentanoic acid (PubChem CID 103254347) has the molecular formula C13H25NO3 and a molecular weight of 243.35 g/mol. Its IUPAC name is 5-[(1-hydroxy-3-methylcyclohexyl)methylamino]pentanoic acid.

Molecular Properties

Compound Name5-[(1-hydroxy-3-methylcyclohexyl)methylamino]pentanoic acid
PubChem CID103254347
Molecular FormulaC13H25NO3
Molecular Weight243.35 g/mol
Exact Mass243.18
IUPAC Name5-[(1-hydroxy-3-methylcyclohexyl)methylamino]pentanoic acid
SMILESCC1CCCC(O)(CNCCCCC(=O)O)C1
InChIInChI=1S/C13H25NO3/c1-11-5-4-7-13(17,9-11)10-14-8-3-2-6-12(15)16/h11,14,17H,2-10H2,1H3,(H,15,16)
InChIKeyOCODLWPRVAWWDV-UHFFFAOYSA-N
XLogP1.77
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 51.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(decylamino)methyl]-3-methylcyclohexan-1-ol
CID 65120821
1-[(5-hydroxypentylamino)methyl]-3-methylcyclohexan-1-ol
CID 65120868
4-[(1-hydroxy-4-methylcyclohexyl)methylamino]butanoic acid
CID 65115815
4-[(1-hydroxycyclohexyl)methylamino]butanoic acid
CID 65108900
1-[[(1-hydroxy-3-methylcyclohexyl)methylamino]methyl]cycloheptan-1-ol
CID 65120782
2-[(1-hydroxy-3-methylcyclohexyl)methylamino]ethanesulfonamide
CID 114385265
3-methyl-1-[(3,3,3-trifluoropropylamino)methyl]cyclohexan-1-ol
CID 65121175
2-[[(1S,3R)-1-hydroxy-3-methylcyclohexyl]methylamino]-N-methylacetamide
CID 96936567
N-[[(1R,3S)-1-hydroxy-3-methylcyclohexyl]methyl]acetamide
CID 36689616
(1-hydroxy-3-methylcyclohexyl)methylurea
CID 63374230
2-[(1-hydroxy-3-methylcyclohexyl)methylamino]-N-(3-methylbutan-2-yl)acetamide
CID 65120934
4-amino-5-[(1-hydroxy-3-methylcyclohexyl)methylamino]-5-oxopentanoic acid
CID 65119668

Frequently Asked Questions

What is the IUPAC name of 5-[(1-hydroxy-3-methylcyclohexyl)methylamino]pentanoic acid?
The IUPAC name of 5-[(1-hydroxy-3-methylcyclohexyl)methylamino]pentanoic acid (CID 103254347) is 5-[(1-hydroxy-3-methylcyclohexyl)methylamino]pentanoic acid.
What is the SMILES notation for 5-[(1-hydroxy-3-methylcyclohexyl)methylamino]pentanoic acid?
The canonical SMILES for 5-[(1-hydroxy-3-methylcyclohexyl)methylamino]pentanoic acid is CC1CCCC(O)(CNCCCCC(=O)O)C1.
What is the InChIKey of 5-[(1-hydroxy-3-methylcyclohexyl)methylamino]pentanoic acid?
The InChIKey is OCODLWPRVAWWDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO3/c1-11-5-4-7-13(17,9-11)10-14-8-3-2-6-12(15)16/h11,14,17H,2-10H2,1H3,(H,15,16).
What are the key properties of 5-[(1-hydroxy-3-methylcyclohexyl)methylamino]pentanoic acid?
5-[(1-hydroxy-3-methylcyclohexyl)methylamino]pentanoic acid has a molecular weight of 243.35 g/mol, XLogP of 1.77, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1-hydroxy-3-methylcyclohexyl)methylamino]pentanoic acid is sourced from PubChem (CID 103254347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).