3-pentoxy-1-(propylamino)cyclohexane-1-carboxylic acid

C15H29NO3 — CID 79637343

IUPAC3-pentoxy-1-(propylamino)cyclohexane-1-carboxylic acid
SMILESCCCCCOC1CCCC(NCCC)(C(=O)O)C1
InChIInChI=1S/C15H29NO3/c1-3-5-6-11-19-13-8-7-9-15(12-13,14(17)18)16-10-4-2/h13,16H,3-12H2,1-2H3,(H,17,18)
InChIKeyQCRSFUVQLVWDDC-UHFFFAOYSA-N
MW271.40 g/mol
LogP2.96
Rot. Bonds9

About 3-pentoxy-1-(propylamino)cyclohexane-1-carboxylic acid

3-pentoxy-1-(propylamino)cyclohexane-1-carboxylic acid (PubChem CID 79637343) has the molecular formula C15H29NO3 and a molecular weight of 271.40 g/mol. Its IUPAC name is 3-pentoxy-1-(propylamino)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name3-pentoxy-1-(propylamino)cyclohexane-1-carboxylic acid
PubChem CID79637343
Molecular FormulaC15H29NO3
Molecular Weight271.40 g/mol
Exact Mass271.21
IUPAC Name3-pentoxy-1-(propylamino)cyclohexane-1-carboxylic acid
SMILESCCCCCOC1CCCC(NCCC)(C(=O)O)C1
InChIInChI=1S/C15H29NO3/c1-3-5-6-11-19-13-8-7-9-15(12-13,14(17)18)16-10-4-2/h13,16H,3-12H2,1-2H3,(H,17,18)
InChIKeyQCRSFUVQLVWDDC-UHFFFAOYSA-N
XLogP2.96
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.40
LogP ≤ 52.96
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

1-(ethylamino)-3-heptoxycyclohexane-1-carboxylic acid
CID 79638071
3-heptoxy-1-(methylamino)cyclopentane-1-carboxylic acid
CID 79648352
[3-pentoxy-1-(propylamino)cyclohexyl]methanol
CID 79641151
methyl 1-(cyclopropylamino)-3-pentoxycyclohexane-1-carboxylate
CID 79637497
1-amino-3-pentoxycyclohexane-1-carboxylic acid
CID 79638175
1-(ethylamino)-3-(3-methylbutoxy)cyclohexane-1-carboxylic acid
CID 79638153
3-(3,3-dimethylbutoxy)-1-(propylamino)cyclohexane-1-carboxamide
CID 79637723
ethyl 3-(2-cyclopropylethoxy)-1-(propylamino)cyclohexane-1-carboxylate
CID 106204218
3-heptoxy-1-(methylamino)cyclopentane-1-carboxamide
CID 79648653
3-butoxy-1-(propan-2-ylamino)cyclohexane-1-carboxamide
CID 79637341
3-[2-(3-methoxypropoxy)ethoxy]-1-(methylamino)cyclohexane-1-carboxylic acid
CID 103180113
3-cyclobutyloxy-1-(ethylamino)cyclohexane-1-carboxylic acid
CID 79637267

Frequently Asked Questions

What is the IUPAC name of 3-pentoxy-1-(propylamino)cyclohexane-1-carboxylic acid?
The IUPAC name of 3-pentoxy-1-(propylamino)cyclohexane-1-carboxylic acid (CID 79637343) is 3-pentoxy-1-(propylamino)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 3-pentoxy-1-(propylamino)cyclohexane-1-carboxylic acid?
The canonical SMILES for 3-pentoxy-1-(propylamino)cyclohexane-1-carboxylic acid is CCCCCOC1CCCC(NCCC)(C(=O)O)C1.
What is the InChIKey of 3-pentoxy-1-(propylamino)cyclohexane-1-carboxylic acid?
The InChIKey is QCRSFUVQLVWDDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29NO3/c1-3-5-6-11-19-13-8-7-9-15(12-13,14(17)18)16-10-4-2/h13,16H,3-12H2,1-2H3,(H,17,18).
What are the key properties of 3-pentoxy-1-(propylamino)cyclohexane-1-carboxylic acid?
3-pentoxy-1-(propylamino)cyclohexane-1-carboxylic acid has a molecular weight of 271.40 g/mol, XLogP of 2.96, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pentoxy-1-(propylamino)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 79637343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).