2-amino-1-chloro-2-(3-phenylbutyl)propane-1,3-diol

C13H20ClNO2 — CID 142628633

IUPAC2-amino-1-chloro-2-(3-phenylbutyl)propane-1,3-diol
SMILESCC(CCC(N)(CO)C(O)Cl)c1ccccc1
InChIInChI=1S/C13H20ClNO2/c1-10(11-5-3-2-4-6-11)7-8-13(15,9-16)12(14)17/h2-6,10,12,16-17H,7-9,15H2,1H3
InChIKeyCDKWTLHLBOLJSV-UHFFFAOYSA-N
MW257.76 g/mol
LogP1.82
Rot. Bonds6

About 2-amino-1-chloro-2-(3-phenylbutyl)propane-1,3-diol

2-amino-1-chloro-2-(3-phenylbutyl)propane-1,3-diol (PubChem CID 142628633) has the molecular formula C13H20ClNO2 and a molecular weight of 257.76 g/mol. Its IUPAC name is 2-amino-1-chloro-2-(3-phenylbutyl)propane-1,3-diol.

Molecular Properties

Compound Name2-amino-1-chloro-2-(3-phenylbutyl)propane-1,3-diol
PubChem CID142628633
Molecular FormulaC13H20ClNO2
Molecular Weight257.76 g/mol
Exact Mass257.12
IUPAC Name2-amino-1-chloro-2-(3-phenylbutyl)propane-1,3-diol
SMILESCC(CCC(N)(CO)C(O)Cl)c1ccccc1
InChIInChI=1S/C13H20ClNO2/c1-10(11-5-3-2-4-6-11)7-8-13(15,9-16)12(14)17/h2-6,10,12,16-17H,7-9,15H2,1H3
InChIKeyCDKWTLHLBOLJSV-UHFFFAOYSA-N
XLogP1.82
TPSA66.48 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 ≤ 51.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-5-phenylhexan-2-ol
CID 12716609
4-chlorobutan-2-ylbenzene
CID 570466
(2-methyl-5-phenylhexan-2-yl) carbamate
CID 174566123
(4R)-2,2-dimethyl-4-phenylpentan-1-ol
CID 135189920
2,14-diphenylpentadecan-8-ol
CID 71175182
ethane;(2S)-2-phenylpropan-1-ol
CID 142206535
ethane;(2R)-2-phenylpropan-1-ol
CID 160644449
pentan-2-ylbenzene
CID 17627
5-chloropentan-2-ylbenzene
CID 524354
2-amino-1-chloro-2-octadecylpropane-1,3-diol
CID 142628651
3-phenylbutoxymethanedithioic acid
CID 87458126
[(1R)-1-chloroethyl]benzene
CID 642190

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-chloro-2-(3-phenylbutyl)propane-1,3-diol?
The IUPAC name of 2-amino-1-chloro-2-(3-phenylbutyl)propane-1,3-diol (CID 142628633) is 2-amino-1-chloro-2-(3-phenylbutyl)propane-1,3-diol.
What is the SMILES notation for 2-amino-1-chloro-2-(3-phenylbutyl)propane-1,3-diol?
The canonical SMILES for 2-amino-1-chloro-2-(3-phenylbutyl)propane-1,3-diol is CC(CCC(N)(CO)C(O)Cl)c1ccccc1.
What is the InChIKey of 2-amino-1-chloro-2-(3-phenylbutyl)propane-1,3-diol?
The InChIKey is CDKWTLHLBOLJSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClNO2/c1-10(11-5-3-2-4-6-11)7-8-13(15,9-16)12(14)17/h2-6,10,12,16-17H,7-9,15H2,1H3.
What are the key properties of 2-amino-1-chloro-2-(3-phenylbutyl)propane-1,3-diol?
2-amino-1-chloro-2-(3-phenylbutyl)propane-1,3-diol has a molecular weight of 257.76 g/mol, XLogP of 1.82, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-chloro-2-(3-phenylbutyl)propane-1,3-diol is sourced from PubChem (CID 142628633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).