3-anilino-2-chloro-1,1-diethoxypropan-2-ol

C13H20ClNO3 — CID 74222928

IUPAC3-anilino-2-chloro-1,1-diethoxypropan-2-ol
SMILESCCOC(OCC)C(O)(Cl)CNc1ccccc1
InChIInChI=1S/C13H20ClNO3/c1-3-17-12(18-4-2)13(14,16)10-15-11-8-6-5-7-9-11/h5-9,12,15-16H,3-4,10H2,1-2H3
InChIKeyXMOAFWSZABBYOJ-UHFFFAOYSA-N
MW273.76 g/mol
LogP2.42
Rot. Bonds8

About 3-anilino-2-chloro-1,1-diethoxypropan-2-ol

3-anilino-2-chloro-1,1-diethoxypropan-2-ol (PubChem CID 74222928) has the molecular formula C13H20ClNO3 and a molecular weight of 273.76 g/mol. Its IUPAC name is 3-anilino-2-chloro-1,1-diethoxypropan-2-ol.

Molecular Properties

Compound Name3-anilino-2-chloro-1,1-diethoxypropan-2-ol
PubChem CID74222928
Molecular FormulaC13H20ClNO3
Molecular Weight273.76 g/mol
Exact Mass273.11
IUPAC Name3-anilino-2-chloro-1,1-diethoxypropan-2-ol
SMILESCCOC(OCC)C(O)(Cl)CNc1ccccc1
InChIInChI=1S/C13H20ClNO3/c1-3-17-12(18-4-2)13(14,16)10-15-11-8-6-5-7-9-11/h5-9,12,15-16H,3-4,10H2,1-2H3
InChIKeyXMOAFWSZABBYOJ-UHFFFAOYSA-N
XLogP2.42
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.76
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

3-anilino-2,2-dimethylpropanoic acid
CID 13028386
O-(1-anilino-2-methylpropan-2-yl)hydroxylamine
CID 57321473
2-anilino-N-(2,2-diethoxyethyl)acetamide
CID 79547528
2-(4-methoxyanilino)-1,1-diphenylethanol
CID 101160453
N-(2-propoxypropyl)aniline
CID 62585259
1-anilino-1-chloropropan-1-ol;hydrochloride
CID 141024057
2-anilino-N-(2-ethoxypropyl)acetamide
CID 115739451
N-(2,2,2-trifluoroethyl)aniline
CID 9596
N-(2-diethoxysilylpropyl)aniline
CID 154345084
ethyl 3-anilinopropanoate
CID 10910393
CID 23065812
CID 23065812
1-(4-tert-butylanilino)-2-phenylpropan-2-ol
CID 62373659

Frequently Asked Questions

What is the IUPAC name of 3-anilino-2-chloro-1,1-diethoxypropan-2-ol?
The IUPAC name of 3-anilino-2-chloro-1,1-diethoxypropan-2-ol (CID 74222928) is 3-anilino-2-chloro-1,1-diethoxypropan-2-ol.
What is the SMILES notation for 3-anilino-2-chloro-1,1-diethoxypropan-2-ol?
The canonical SMILES for 3-anilino-2-chloro-1,1-diethoxypropan-2-ol is CCOC(OCC)C(O)(Cl)CNc1ccccc1.
What is the InChIKey of 3-anilino-2-chloro-1,1-diethoxypropan-2-ol?
The InChIKey is XMOAFWSZABBYOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClNO3/c1-3-17-12(18-4-2)13(14,16)10-15-11-8-6-5-7-9-11/h5-9,12,15-16H,3-4,10H2,1-2H3.
What are the key properties of 3-anilino-2-chloro-1,1-diethoxypropan-2-ol?
3-anilino-2-chloro-1,1-diethoxypropan-2-ol has a molecular weight of 273.76 g/mol, XLogP of 2.42, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-anilino-2-chloro-1,1-diethoxypropan-2-ol is sourced from PubChem (CID 74222928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).