4-chloro-2-[[3-(2-ethoxyethoxy)-2-hydroxypropyl]amino]benzonitrile

C14H19ClN2O3 — CID 64918343

IUPAC4-chloro-2-[[3-(2-ethoxyethoxy)-2-hydroxypropyl]amino]benzonitrile
SMILESCCOCCOCC(O)CNc1cc(Cl)ccc1C#N
InChIInChI=1S/C14H19ClN2O3/c1-2-19-5-6-20-10-13(18)9-17-14-7-12(15)4-3-11(14)8-16/h3-4,7,13,17-18H,2,5-6,9-10H2,1H3
InChIKeyQBXVENRTWCTSEZ-UHFFFAOYSA-N
MW298.77 g/mol
LogP2.04
Rot. Bonds9

About 4-chloro-2-[[3-(2-ethoxyethoxy)-2-hydroxypropyl]amino]benzonitrile

4-chloro-2-[[3-(2-ethoxyethoxy)-2-hydroxypropyl]amino]benzonitrile (PubChem CID 64918343) has the molecular formula C14H19ClN2O3 and a molecular weight of 298.77 g/mol. Its IUPAC name is 4-chloro-2-[[3-(2-ethoxyethoxy)-2-hydroxypropyl]amino]benzonitrile.

Molecular Properties

Compound Name4-chloro-2-[[3-(2-ethoxyethoxy)-2-hydroxypropyl]amino]benzonitrile
PubChem CID64918343
Molecular FormulaC14H19ClN2O3
Molecular Weight298.77 g/mol
Exact Mass298.11
IUPAC Name4-chloro-2-[[3-(2-ethoxyethoxy)-2-hydroxypropyl]amino]benzonitrile
SMILESCCOCCOCC(O)CNc1cc(Cl)ccc1C#N
InChIInChI=1S/C14H19ClN2O3/c1-2-19-5-6-20-10-13(18)9-17-14-7-12(15)4-3-11(14)8-16/h3-4,7,13,17-18H,2,5-6,9-10H2,1H3
InChIKeyQBXVENRTWCTSEZ-UHFFFAOYSA-N
XLogP2.04
TPSA74.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.77
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-2-[(2-hydroxy-4-methylpentyl)amino]benzonitrile
CID 113238789
4-chloro-2-[[(2R)-2-hydroxypropyl]amino]benzonitrile
CID 95011182
4-[[3-(2-ethoxyethoxy)-2-hydroxypropyl]amino]-3-methoxybenzonitrile
CID 104848700
4-chloro-2-(1-ethoxypropan-2-ylamino)benzonitrile
CID 63082601
1-(5-chloro-2-methoxyanilino)-3-(2-methoxyethoxy)propan-2-ol
CID 106989141
1-(5-chloro-2-fluoroanilino)-3-hexoxypropan-2-ol
CID 60908651
4-chloro-2-[(2-hydroxy-3-pyrrolidin-1-ylpropyl)amino]benzonitrile
CID 64919645
1-(2,5-dichloroanilino)-3-hexoxypropan-2-ol
CID 63487906
3-(5-chloro-2-cyanoanilino)-2-hydroxypropanamide
CID 106170864
4-[(3-ethoxy-2-hydroxypropyl)amino]-3-fluorobenzonitrile
CID 79003913
1-(5-chloro-2-methoxyanilino)-3-(2-propan-2-yloxyethoxy)propan-2-ol
CID 60897921
4-chloro-2-[(2-ethoxy-2-methylpropyl)amino]benzonitrile
CID 114942440

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[[3-(2-ethoxyethoxy)-2-hydroxypropyl]amino]benzonitrile?
The IUPAC name of 4-chloro-2-[[3-(2-ethoxyethoxy)-2-hydroxypropyl]amino]benzonitrile (CID 64918343) is 4-chloro-2-[[3-(2-ethoxyethoxy)-2-hydroxypropyl]amino]benzonitrile.
What is the SMILES notation for 4-chloro-2-[[3-(2-ethoxyethoxy)-2-hydroxypropyl]amino]benzonitrile?
The canonical SMILES for 4-chloro-2-[[3-(2-ethoxyethoxy)-2-hydroxypropyl]amino]benzonitrile is CCOCCOCC(O)CNc1cc(Cl)ccc1C#N.
What is the InChIKey of 4-chloro-2-[[3-(2-ethoxyethoxy)-2-hydroxypropyl]amino]benzonitrile?
The InChIKey is QBXVENRTWCTSEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2O3/c1-2-19-5-6-20-10-13(18)9-17-14-7-12(15)4-3-11(14)8-16/h3-4,7,13,17-18H,2,5-6,9-10H2,1H3.
What are the key properties of 4-chloro-2-[[3-(2-ethoxyethoxy)-2-hydroxypropyl]amino]benzonitrile?
4-chloro-2-[[3-(2-ethoxyethoxy)-2-hydroxypropyl]amino]benzonitrile has a molecular weight of 298.77 g/mol, XLogP of 2.04, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[[3-(2-ethoxyethoxy)-2-hydroxypropyl]amino]benzonitrile is sourced from PubChem (CID 64918343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).