[(2R)-3-(2-chlorophenoxy)-2-hydroxypropyl]-[(2R)-1-hydroxybutan-2-yl]azanium

C13H21ClNO3+ — CID 2141739

IUPAC[(2R)-3-(2-chlorophenoxy)-2-hydroxypropyl]-[(2R)-1-hydroxybutan-2-yl]azanium
SMILESCC[C@H](CO)[NH2+]C[C@@H](O)COc1ccccc1Cl
InChIInChI=1S/C13H20ClNO3/c1-2-10(8-16)15-7-11(17)9-18-13-6-4-3-5-12(13)14/h3-6,10-11,15-17H,2,7-9H2,1H3/p+1/t10-,11-/m1/s1
InChIKeyDBKOPMBQVCNBGL-GHMZBOCLSA-O
MW274.77 g/mol
LogP0.41
Rot. Bonds8

About [(2R)-3-(2-chlorophenoxy)-2-hydroxypropyl]-[(2R)-1-hydroxybutan-2-yl]azanium

[(2R)-3-(2-chlorophenoxy)-2-hydroxypropyl]-[(2R)-1-hydroxybutan-2-yl]azanium (PubChem CID 2141739) has the molecular formula C13H21ClNO3+ and a molecular weight of 274.77 g/mol. Its IUPAC name is [(2R)-3-(2-chlorophenoxy)-2-hydroxypropyl]-[(2R)-1-hydroxybutan-2-yl]azanium.

Molecular Properties

Compound Name[(2R)-3-(2-chlorophenoxy)-2-hydroxypropyl]-[(2R)-1-hydroxybutan-2-yl]azanium
PubChem CID2141739
Molecular FormulaC13H21ClNO3+
Molecular Weight274.77 g/mol
Exact Mass274.12
IUPAC Name[(2R)-3-(2-chlorophenoxy)-2-hydroxypropyl]-[(2R)-1-hydroxybutan-2-yl]azanium
SMILESCC[C@H](CO)[NH2+]C[C@@H](O)COc1ccccc1Cl
InChIInChI=1S/C13H20ClNO3/c1-2-10(8-16)15-7-11(17)9-18-13-6-4-3-5-12(13)14/h3-6,10-11,15-17H,2,7-9H2,1H3/p+1/t10-,11-/m1/s1
InChIKeyDBKOPMBQVCNBGL-GHMZBOCLSA-O
XLogP0.41
TPSA66.30 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.77
LogP ≤ 50.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-[[(2R)-3-(2-chlorophenoxy)-2-hydroxypropyl]amino]butan-1-ol
CID 2141740
[(2R)-3-(3-bromophenoxy)-2-hydroxypropyl]-[(2R)-1-hydroxybutan-2-yl]azanium
CID 7832296
(2R)-1-(2-chlorophenoxy)-3-(diethylamino)propan-2-ol
CID 7185787
(2S)-1-(2-chlorophenoxy)-3-(dimethylamino)propan-2-ol
CID 40540867
[(2R)-1-hydroxybutan-2-yl]-[(2R)-2-hydroxy-3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propyl]azanium
CID 7998341
2-[[3-(2-chlorophenoxy)-2-hydroxypropyl]amino]-2-ethylbutan-1-ol
CID 62517973
1-[bis(2-methylpropyl)amino]-3-(2-chlorophenoxy)propan-2-ol
CID 2914248
[(2R)-3-(2-chlorophenoxy)-2-hydroxypropyl]-bis(2-methylpropyl)azanium
CID 2286972
5-[[3-(2-chlorophenoxy)-2-hydroxypropyl]amino]-2-methylpentan-1-ol
CID 106160245
[(1R)-1-(3-chlorophenyl)ethyl]-[(2R)-3-(2,5-dichlorophenoxy)-2-hydroxypropyl]azanium
CID 2520203
1-[2-(bromomethyl)butoxy]-2-chlorobenzene
CID 64995502
[(2R)-3-(4-bromophenoxy)-2-hydroxypropyl]-pentan-3-ylazanium
CID 2502096

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-(2-chlorophenoxy)-2-hydroxypropyl]-[(2R)-1-hydroxybutan-2-yl]azanium?
The IUPAC name of [(2R)-3-(2-chlorophenoxy)-2-hydroxypropyl]-[(2R)-1-hydroxybutan-2-yl]azanium (CID 2141739) is [(2R)-3-(2-chlorophenoxy)-2-hydroxypropyl]-[(2R)-1-hydroxybutan-2-yl]azanium.
What is the SMILES notation for [(2R)-3-(2-chlorophenoxy)-2-hydroxypropyl]-[(2R)-1-hydroxybutan-2-yl]azanium?
The canonical SMILES for [(2R)-3-(2-chlorophenoxy)-2-hydroxypropyl]-[(2R)-1-hydroxybutan-2-yl]azanium is CC[C@H](CO)[NH2+]C[C@@H](O)COc1ccccc1Cl.
What is the InChIKey of [(2R)-3-(2-chlorophenoxy)-2-hydroxypropyl]-[(2R)-1-hydroxybutan-2-yl]azanium?
The InChIKey is DBKOPMBQVCNBGL-GHMZBOCLSA-O. The full InChI is InChI=1S/C13H20ClNO3/c1-2-10(8-16)15-7-11(17)9-18-13-6-4-3-5-12(13)14/h3-6,10-11,15-17H,2,7-9H2,1H3/p+1/t10-,11-/m1/s1.
What are the key properties of [(2R)-3-(2-chlorophenoxy)-2-hydroxypropyl]-[(2R)-1-hydroxybutan-2-yl]azanium?
[(2R)-3-(2-chlorophenoxy)-2-hydroxypropyl]-[(2R)-1-hydroxybutan-2-yl]azanium has a molecular weight of 274.77 g/mol, XLogP of 0.41, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-3-(2-chlorophenoxy)-2-hydroxypropyl]-[(2R)-1-hydroxybutan-2-yl]azanium is sourced from PubChem (CID 2141739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).