(2S)-3-[3-[cyclohexyl(methyl)amino]propylamino]propane-1,2-diol

C13H28N2O2 — CID 61142942

IUPAC(2S)-3-[3-[cyclohexyl(methyl)amino]propylamino]propane-1,2-diol
SMILESCN(CCCNC[C@H](O)CO)C1CCCCC1
InChIInChI=1S/C13H28N2O2/c1-15(12-6-3-2-4-7-12)9-5-8-14-10-13(17)11-16/h12-14,16-17H,2-11H2,1H3/t13-/m0/s1
InChIKeyUQYGSHJYKSUNCE-ZDUSSCGKSA-N
MW244.38 g/mol
LogP0.58
Rot. Bonds8

About (2S)-3-[3-[cyclohexyl(methyl)amino]propylamino]propane-1,2-diol

(2S)-3-[3-[cyclohexyl(methyl)amino]propylamino]propane-1,2-diol (PubChem CID 61142942) has the molecular formula C13H28N2O2 and a molecular weight of 244.38 g/mol. Its IUPAC name is (2S)-3-[3-[cyclohexyl(methyl)amino]propylamino]propane-1,2-diol.

Molecular Properties

Compound Name(2S)-3-[3-[cyclohexyl(methyl)amino]propylamino]propane-1,2-diol
PubChem CID61142942
Molecular FormulaC13H28N2O2
Molecular Weight244.38 g/mol
Exact Mass244.22
IUPAC Name(2S)-3-[3-[cyclohexyl(methyl)amino]propylamino]propane-1,2-diol
SMILESCN(CCCNC[C@H](O)CO)C1CCCCC1
InChIInChI=1S/C13H28N2O2/c1-15(12-6-3-2-4-7-12)9-5-8-14-10-13(17)11-16/h12-14,16-17H,2-11H2,1H3/t13-/m0/s1
InChIKeyUQYGSHJYKSUNCE-ZDUSSCGKSA-N
XLogP0.58
TPSA55.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.38
LogP ≤ 50.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2S)-3-[3-[cyclohexyl(methyl)amino]propylamino]propane-1,2-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[3-[cyclohexyl(methyl)amino]propylamino]-3-hydroxybutanoic acid
CID 103240520
N'-cyclohexyl-N-(2,2-dimethoxyethyl)-N'-methylpropane-1,3-diamine
CID 63697606
1-[3-[cyclohexyl(methyl)amino]propylamino]-3-pyrazol-1-ylpropan-2-ol
CID 60980033
methyl 3-[3-[cyclohexyl(methyl)amino]propylamino]-2-methylpropanoate
CID 54880256
N'-[3-[cyclohexyl(methyl)amino]propyl]-2-propan-2-ylpropane-1,3-diamine
CID 107441949
N'-cyclohexyl-N'-methyl-N-(3-methylbutyl)propane-1,3-diamine
CID 60732733
N'-cyclopentyl-N'-methyl-N-propylpropane-1,3-diamine
CID 61386666
N'-cycloheptyl-N,N'-dimethylpropane-1,3-diamine
CID 61387268
2-[[3-[cyclohexyl(methyl)amino]propylamino]methyl]-2-ethylbutan-1-ol
CID 81418915
1-[2-[cyclopentyl(methyl)amino]ethylamino]-3-ethoxypropan-2-ol
CID 63931748
N'-cyclohexyl-N'-methyl-N-(thiolan-3-ylmethyl)propane-1,3-diamine
CID 107131892
3-[3-[cyclohexyl(methyl)amino]propylamino]-2-hydroxy-2-methylpropanoic acid
CID 104644040

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[3-[cyclohexyl(methyl)amino]propylamino]propane-1,2-diol?
The IUPAC name of (2S)-3-[3-[cyclohexyl(methyl)amino]propylamino]propane-1,2-diol (CID 61142942) is (2S)-3-[3-[cyclohexyl(methyl)amino]propylamino]propane-1,2-diol.
What is the SMILES notation for (2S)-3-[3-[cyclohexyl(methyl)amino]propylamino]propane-1,2-diol?
The canonical SMILES for (2S)-3-[3-[cyclohexyl(methyl)amino]propylamino]propane-1,2-diol is CN(CCCNC[C@H](O)CO)C1CCCCC1.
What is the InChIKey of (2S)-3-[3-[cyclohexyl(methyl)amino]propylamino]propane-1,2-diol?
The InChIKey is UQYGSHJYKSUNCE-ZDUSSCGKSA-N. The full InChI is InChI=1S/C13H28N2O2/c1-15(12-6-3-2-4-7-12)9-5-8-14-10-13(17)11-16/h12-14,16-17H,2-11H2,1H3/t13-/m0/s1.
What are the key properties of (2S)-3-[3-[cyclohexyl(methyl)amino]propylamino]propane-1,2-diol?
(2S)-3-[3-[cyclohexyl(methyl)amino]propylamino]propane-1,2-diol has a molecular weight of 244.38 g/mol, XLogP of 0.58, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[3-[cyclohexyl(methyl)amino]propylamino]propane-1,2-diol is sourced from PubChem (CID 61142942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).