4-[[(3-butoxy-2-hydroxypropyl)amino]methyl]cyclohexane-1-carboxylic acid

C15H29NO4 — CID 107263614

IUPAC4-[[(3-butoxy-2-hydroxypropyl)amino]methyl]cyclohexane-1-carboxylic acid
SMILESCCCCOCC(O)CNCC1CCC(C(=O)O)CC1
InChIInChI=1S/C15H29NO4/c1-2-3-8-20-11-14(17)10-16-9-12-4-6-13(7-5-12)15(18)19/h12-14,16-17H,2-11H2,1H3,(H,18,19)
InChIKeyVZWCTCSANSRCOB-UHFFFAOYSA-N
MW287.40 g/mol
LogP1.64
Rot. Bonds10

About 4-[[(3-butoxy-2-hydroxypropyl)amino]methyl]cyclohexane-1-carboxylic acid

4-[[(3-butoxy-2-hydroxypropyl)amino]methyl]cyclohexane-1-carboxylic acid (PubChem CID 107263614) has the molecular formula C15H29NO4 and a molecular weight of 287.40 g/mol. Its IUPAC name is 4-[[(3-butoxy-2-hydroxypropyl)amino]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[(3-butoxy-2-hydroxypropyl)amino]methyl]cyclohexane-1-carboxylic acid
PubChem CID107263614
Molecular FormulaC15H29NO4
Molecular Weight287.40 g/mol
Exact Mass287.21
IUPAC Name4-[[(3-butoxy-2-hydroxypropyl)amino]methyl]cyclohexane-1-carboxylic acid
SMILESCCCCOCC(O)CNCC1CCC(C(=O)O)CC1
InChIInChI=1S/C15H29NO4/c1-2-3-8-20-11-14(17)10-16-9-12-4-6-13(7-5-12)15(18)19/h12-14,16-17H,2-11H2,1H3,(H,18,19)
InChIKeyVZWCTCSANSRCOB-UHFFFAOYSA-N
XLogP1.64
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.40
LogP ≤ 51.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[(3-butoxy-2-hydroxypropyl)amino]methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[(3-butoxy-2-hydroxypropyl)amino]methyl]cyclohexane-1-carboxylic acid (CID 107263614) is 4-[[(3-butoxy-2-hydroxypropyl)amino]methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[(3-butoxy-2-hydroxypropyl)amino]methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[(3-butoxy-2-hydroxypropyl)amino]methyl]cyclohexane-1-carboxylic acid is CCCCOCC(O)CNCC1CCC(C(=O)O)CC1.
What is the InChIKey of 4-[[(3-butoxy-2-hydroxypropyl)amino]methyl]cyclohexane-1-carboxylic acid?
The InChIKey is VZWCTCSANSRCOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29NO4/c1-2-3-8-20-11-14(17)10-16-9-12-4-6-13(7-5-12)15(18)19/h12-14,16-17H,2-11H2,1H3,(H,18,19).
What are the key properties of 4-[[(3-butoxy-2-hydroxypropyl)amino]methyl]cyclohexane-1-carboxylic acid?
4-[[(3-butoxy-2-hydroxypropyl)amino]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 287.40 g/mol, XLogP of 1.64, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3-butoxy-2-hydroxypropyl)amino]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 107263614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).