4-[[3-(2-ethoxyethoxy)-2-hydroxypropyl]amino]-3-methoxybenzonitrile

C15H22N2O4 — CID 104848700

IUPAC4-[[3-(2-ethoxyethoxy)-2-hydroxypropyl]amino]-3-methoxybenzonitrile
SMILESCCOCCOCC(O)CNc1ccc(C#N)cc1OC
InChIInChI=1S/C15H22N2O4/c1-3-20-6-7-21-11-13(18)10-17-14-5-4-12(9-16)8-15(14)19-2/h4-5,8,13,17-18H,3,6-7,10-11H2,1-2H3
InChIKeyBRYDAIXGZCVXHZ-UHFFFAOYSA-N
MW294.35 g/mol
LogP1.39
Rot. Bonds10

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

4-[[3-(2-ethoxyethoxy)-2-hydroxypropyl]amino]-3-methoxybenzonitrile (PubChem CID 104848700) has the molecular formula C15H22N2O4 and a molecular weight of 294.35 g/mol. Its IUPAC name is 4-[[3-(2-ethoxyethoxy)-2-hydroxypropyl]amino]-3-methoxybenzonitrile.

Molecular Properties

Compound Name4-[[3-(2-ethoxyethoxy)-2-hydroxypropyl]amino]-3-methoxybenzonitrile
PubChem CID104848700
Molecular FormulaC15H22N2O4
Molecular Weight294.35 g/mol
Exact Mass294.16
IUPAC Name4-[[3-(2-ethoxyethoxy)-2-hydroxypropyl]amino]-3-methoxybenzonitrile
SMILESCCOCCOCC(O)CNc1ccc(C#N)cc1OC
InChIInChI=1S/C15H22N2O4/c1-3-20-6-7-21-11-13(18)10-17-14-5-4-12(9-16)8-15(14)19-2/h4-5,8,13,17-18H,3,6-7,10-11H2,1-2H3
InChIKeyBRYDAIXGZCVXHZ-UHFFFAOYSA-N
XLogP1.39
TPSA83.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[(3-ethoxy-2-hydroxypropyl)amino]-3-fluorobenzonitrile
CID 79003913
4-(3-ethoxypropylamino)-3-methoxybenzonitrile
CID 104848581
1-(2-ethoxyethoxy)-3-(2-methoxy-5-methylanilino)propan-2-ol
CID 60897925
4-chloro-2-[[3-(2-ethoxyethoxy)-2-hydroxypropyl]amino]benzonitrile
CID 64918343
3-[[[3-(2-ethoxyethoxy)-2-hydroxypropyl]amino]methyl]benzonitrile
CID 60917979
1-(3-chloro-4-methoxyanilino)-3-(2-ethoxyethoxy)propan-2-ol
CID 60899181
4-[3-(tert-butylamino)-2-hydroxypropoxy]-3-methoxybenzonitrile
CID 21421199
4-(3-ethoxypropoxy)-3-methoxybenzonitrile
CID 65175346
N-(4-cyano-2-methoxyphenyl)-3-propoxypropanamide
CID 104849122
3-bromo-4-[[3-(cyclopropylmethoxy)-2-hydroxypropyl]amino]benzonitrile
CID 103865872
3-methoxy-4-(1-methoxybutan-2-ylamino)benzonitrile
CID 104848089
1-(5-chloro-2-methoxyanilino)-3-(2-methoxyethoxy)propan-2-ol
CID 106989141

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(2-ethoxyethoxy)-2-hydroxypropyl]amino]-3-methoxybenzonitrile?
The IUPAC name of 4-[[3-(2-ethoxyethoxy)-2-hydroxypropyl]amino]-3-methoxybenzonitrile (CID 104848700) is 4-[[3-(2-ethoxyethoxy)-2-hydroxypropyl]amino]-3-methoxybenzonitrile.
What is the SMILES notation for 4-[[3-(2-ethoxyethoxy)-2-hydroxypropyl]amino]-3-methoxybenzonitrile?
The canonical SMILES for 4-[[3-(2-ethoxyethoxy)-2-hydroxypropyl]amino]-3-methoxybenzonitrile is CCOCCOCC(O)CNc1ccc(C#N)cc1OC.
What is the InChIKey of 4-[[3-(2-ethoxyethoxy)-2-hydroxypropyl]amino]-3-methoxybenzonitrile?
The InChIKey is BRYDAIXGZCVXHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O4/c1-3-20-6-7-21-11-13(18)10-17-14-5-4-12(9-16)8-15(14)19-2/h4-5,8,13,17-18H,3,6-7,10-11H2,1-2H3.
What are the key properties of 4-[[3-(2-ethoxyethoxy)-2-hydroxypropyl]amino]-3-methoxybenzonitrile?
4-[[3-(2-ethoxyethoxy)-2-hydroxypropyl]amino]-3-methoxybenzonitrile has a molecular weight of 294.35 g/mol, XLogP of 1.39, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(2-ethoxyethoxy)-2-hydroxypropyl]amino]-3-methoxybenzonitrile is sourced from PubChem (CID 104848700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).