3-[[2-(4-chlorophenyl)-2-methylpropyl]amino]propane-1,2-diol

C13H20ClNO2 — CID 115122482

IUPAC3-[[2-(4-chlorophenyl)-2-methylpropyl]amino]propane-1,2-diol
SMILESCC(C)(CNCC(O)CO)c1ccc(Cl)cc1
InChIInChI=1S/C13H20ClNO2/c1-13(2,9-15-7-12(17)8-16)10-3-5-11(14)6-4-10/h3-6,12,15-17H,7-9H2,1-2H3
InChIKeyNQBOOKNWFAOFJS-UHFFFAOYSA-N
MW257.76 g/mol
LogP1.56
Rot. Bonds6

About 3-[[2-(4-chlorophenyl)-2-methylpropyl]amino]propane-1,2-diol

3-[[2-(4-chlorophenyl)-2-methylpropyl]amino]propane-1,2-diol (PubChem CID 115122482) has the molecular formula C13H20ClNO2 and a molecular weight of 257.76 g/mol. Its IUPAC name is 3-[[2-(4-chlorophenyl)-2-methylpropyl]amino]propane-1,2-diol.

Molecular Properties

Compound Name3-[[2-(4-chlorophenyl)-2-methylpropyl]amino]propane-1,2-diol
PubChem CID115122482
Molecular FormulaC13H20ClNO2
Molecular Weight257.76 g/mol
Exact Mass257.12
IUPAC Name3-[[2-(4-chlorophenyl)-2-methylpropyl]amino]propane-1,2-diol
SMILESCC(C)(CNCC(O)CO)c1ccc(Cl)cc1
InChIInChI=1S/C13H20ClNO2/c1-13(2,9-15-7-12(17)8-16)10-3-5-11(14)6-4-10/h3-6,12,15-17H,7-9H2,1-2H3
InChIKeyNQBOOKNWFAOFJS-UHFFFAOYSA-N
XLogP1.56
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.76
LogP ≤ 51.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 3-[[2-(4-chlorophenyl)-2-methylpropyl]amino]propane-1,2-diol with MolForge

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Related Compounds

3-[[2-(3,4-difluorophenyl)-2-methylpropyl]amino]propane-1,2-diol
CID 115122499
[[2-(4-chlorophenyl)-2-methylpropyl]amino]methanol
CID 115229593
3-[[2-(4-chlorophenyl)-2-methylpropyl]amino]-2-methylpropanoic acid
CID 115219650
2-[[2-(4-chlorophenyl)-2-methylpropyl]amino]ethanol
CID 115216485
3-[[2-methyl-2-(2-methylphenyl)propyl]amino]propane-1,2-diol
CID 115122512
N'-[2-(4-chlorophenyl)-2-methylpropyl]-N-methylethane-1,2-diamine
CID 115196146
3-(4-chloroanilino)propane-1,2-diol
CID 76891534
1-N-[2-(4-chlorophenyl)-2-methylpropyl]-2-N,2-dimethylpropane-1,2-diamine
CID 115222567
3-[[2-(2-bromophenyl)-2-methylpropyl]amino]propane-1,2-diol
CID 115122528
3-[(2-methyl-2-pyridin-2-ylpropyl)amino]propane-1,2-diol
CID 115122517
2-[[[2-(4-fluoro-3-methylphenyl)-2-methylpropyl]amino]methyl]butan-1-ol
CID 115251149
1-[(2-methyl-2-phenylpropyl)amino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol
CID 60987900

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(4-chlorophenyl)-2-methylpropyl]amino]propane-1,2-diol?
The IUPAC name of 3-[[2-(4-chlorophenyl)-2-methylpropyl]amino]propane-1,2-diol (CID 115122482) is 3-[[2-(4-chlorophenyl)-2-methylpropyl]amino]propane-1,2-diol.
What is the SMILES notation for 3-[[2-(4-chlorophenyl)-2-methylpropyl]amino]propane-1,2-diol?
The canonical SMILES for 3-[[2-(4-chlorophenyl)-2-methylpropyl]amino]propane-1,2-diol is CC(C)(CNCC(O)CO)c1ccc(Cl)cc1.
What is the InChIKey of 3-[[2-(4-chlorophenyl)-2-methylpropyl]amino]propane-1,2-diol?
The InChIKey is NQBOOKNWFAOFJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClNO2/c1-13(2,9-15-7-12(17)8-16)10-3-5-11(14)6-4-10/h3-6,12,15-17H,7-9H2,1-2H3.
What are the key properties of 3-[[2-(4-chlorophenyl)-2-methylpropyl]amino]propane-1,2-diol?
3-[[2-(4-chlorophenyl)-2-methylpropyl]amino]propane-1,2-diol has a molecular weight of 257.76 g/mol, XLogP of 1.56, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(4-chlorophenyl)-2-methylpropyl]amino]propane-1,2-diol is sourced from PubChem (CID 115122482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).