4-[3-[cyclohexyl(methyl)amino]propylamino]-3-hydroxybutanoic acid

C14H28N2O3 — CID 103240520

IUPAC4-[3-[cyclohexyl(methyl)amino]propylamino]-3-hydroxybutanoic acid
SMILESCN(CCCNCC(O)CC(=O)O)C1CCCCC1
InChIInChI=1S/C14H28N2O3/c1-16(12-6-3-2-4-7-12)9-5-8-15-11-13(17)10-14(18)19/h12-13,15,17H,2-11H2,1H3,(H,18,19)
InChIKeyXZTPEXOBHVCYRJ-UHFFFAOYSA-N
MW272.39 g/mol
LogP1.07
Rot. Bonds9

About 4-[3-[cyclohexyl(methyl)amino]propylamino]-3-hydroxybutanoic acid

4-[3-[cyclohexyl(methyl)amino]propylamino]-3-hydroxybutanoic acid (PubChem CID 103240520) has the molecular formula C14H28N2O3 and a molecular weight of 272.39 g/mol. Its IUPAC name is 4-[3-[cyclohexyl(methyl)amino]propylamino]-3-hydroxybutanoic acid.

Molecular Properties

Compound Name4-[3-[cyclohexyl(methyl)amino]propylamino]-3-hydroxybutanoic acid
PubChem CID103240520
Molecular FormulaC14H28N2O3
Molecular Weight272.39 g/mol
Exact Mass272.21
IUPAC Name4-[3-[cyclohexyl(methyl)amino]propylamino]-3-hydroxybutanoic acid
SMILESCN(CCCNCC(O)CC(=O)O)C1CCCCC1
InChIInChI=1S/C14H28N2O3/c1-16(12-6-3-2-4-7-12)9-5-8-15-11-13(17)10-14(18)19/h12-13,15,17H,2-11H2,1H3,(H,18,19)
InChIKeyXZTPEXOBHVCYRJ-UHFFFAOYSA-N
XLogP1.07
TPSA72.80 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.39
LogP ≤ 51.07
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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Related Compounds

(2S)-3-[3-[cyclohexyl(methyl)amino]propylamino]propane-1,2-diol
CID 61142942
methyl 3-[3-[cyclohexyl(methyl)amino]propylamino]-2-methylpropanoate
CID 54880256
4-[cyclopentyl(methyl)amino]-3-hydroxybutanoic acid
CID 82778087
N'-cyclohexyl-N-(2,2-dimethoxyethyl)-N'-methylpropane-1,3-diamine
CID 63697606
3-[3-[cyclohexyl(methyl)amino]propylamino]-3-oxopropanoic acid
CID 62230930
3-[3-[cyclohexyl(methyl)amino]propylamino]-2-hydroxy-2-methylpropanoic acid
CID 104644040
1-[3-[cyclohexyl(methyl)amino]propylamino]-3-pyrazol-1-ylpropan-2-ol
CID 60980033
3-[cyclododecyl(methyl)amino]propanoic acid
CID 65063573
4-(cyclohexylmethylamino)-3-hydroxybutanoic acid
CID 103237864
N'-[3-[cyclohexyl(methyl)amino]propyl]-2-propan-2-ylpropane-1,3-diamine
CID 107441949
2-[3-[cyclohexyl(methyl)amino]propylamino]-N-cyclopentylacetamide
CID 60980547
N'-cyclohexyl-N'-methyl-N-(3-methylbutyl)propane-1,3-diamine
CID 60732733

Frequently Asked Questions

What is the IUPAC name of 4-[3-[cyclohexyl(methyl)amino]propylamino]-3-hydroxybutanoic acid?
The IUPAC name of 4-[3-[cyclohexyl(methyl)amino]propylamino]-3-hydroxybutanoic acid (CID 103240520) is 4-[3-[cyclohexyl(methyl)amino]propylamino]-3-hydroxybutanoic acid.
What is the SMILES notation for 4-[3-[cyclohexyl(methyl)amino]propylamino]-3-hydroxybutanoic acid?
The canonical SMILES for 4-[3-[cyclohexyl(methyl)amino]propylamino]-3-hydroxybutanoic acid is CN(CCCNCC(O)CC(=O)O)C1CCCCC1.
What is the InChIKey of 4-[3-[cyclohexyl(methyl)amino]propylamino]-3-hydroxybutanoic acid?
The InChIKey is XZTPEXOBHVCYRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N2O3/c1-16(12-6-3-2-4-7-12)9-5-8-15-11-13(17)10-14(18)19/h12-13,15,17H,2-11H2,1H3,(H,18,19).
What are the key properties of 4-[3-[cyclohexyl(methyl)amino]propylamino]-3-hydroxybutanoic acid?
4-[3-[cyclohexyl(methyl)amino]propylamino]-3-hydroxybutanoic acid has a molecular weight of 272.39 g/mol, XLogP of 1.07, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[cyclohexyl(methyl)amino]propylamino]-3-hydroxybutanoic acid is sourced from PubChem (CID 103240520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).