3-[[[3-(2-ethoxyethoxy)-2-hydroxypropyl]amino]methyl]benzonitrile

C15H22N2O3 — CID 60917979

IUPAC3-[[[3-(2-ethoxyethoxy)-2-hydroxypropyl]amino]methyl]benzonitrile
SMILESCCOCCOCC(O)CNCc1cccc(C#N)c1
InChIInChI=1S/C15H22N2O3/c1-2-19-6-7-20-12-15(18)11-17-10-14-5-3-4-13(8-14)9-16/h3-5,8,15,17-18H,2,6-7,10-12H2,1H3
InChIKeySASNZJKSBYCCKY-UHFFFAOYSA-N
MW278.35 g/mol
LogP1.06
Rot. Bonds10

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

3-[[[3-(2-ethoxyethoxy)-2-hydroxypropyl]amino]methyl]benzonitrile (PubChem CID 60917979) has the molecular formula C15H22N2O3 and a molecular weight of 278.35 g/mol. Its IUPAC name is 3-[[[3-(2-ethoxyethoxy)-2-hydroxypropyl]amino]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[[3-(2-ethoxyethoxy)-2-hydroxypropyl]amino]methyl]benzonitrile
PubChem CID60917979
Molecular FormulaC15H22N2O3
Molecular Weight278.35 g/mol
Exact Mass278.16
IUPAC Name3-[[[3-(2-ethoxyethoxy)-2-hydroxypropyl]amino]methyl]benzonitrile
SMILESCCOCCOCC(O)CNCc1cccc(C#N)c1
InChIInChI=1S/C15H22N2O3/c1-2-19-6-7-20-12-15(18)11-17-10-14-5-3-4-13(8-14)9-16/h3-5,8,15,17-18H,2,6-7,10-12H2,1H3
InChIKeySASNZJKSBYCCKY-UHFFFAOYSA-N
XLogP1.06
TPSA74.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 51.06
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

3-[[[2-hydroxy-3-(2-propan-2-yloxyethoxy)propyl]amino]methyl]benzonitrile
CID 60918104
1-(2-ethoxyethoxy)-3-[(3-methoxyphenyl)methylamino]propan-2-ol
CID 60632288
1-butoxy-3-[[3-[[(3-butoxy-2-hydroxypropyl)amino]methyl]phenyl]methylamino]propan-2-ol
CID 101292349
3-[[(3-cyclopentyloxy-2-hydroxypropyl)amino]methyl]benzonitrile
CID 60918103
1-(2-ethoxyethoxy)-3-[(4-methylphenyl)methylamino]propan-2-ol
CID 60632375
3-[[2-(2-methylpropoxy)ethylamino]methyl]benzonitrile
CID 113224473
1-butoxy-3-[(3-chlorophenyl)methylamino]propan-2-ol
CID 107262771
4-[[3-(2-ethoxyethoxy)-2-hydroxypropyl]amino]-3-methoxybenzonitrile
CID 104848700
1-(benzylamino)-3-(2-methoxyethoxy)propan-2-ol
CID 106989015
1-[(3-methoxyphenyl)methylamino]-3-(2-propan-2-yloxyethoxy)propan-2-ol
CID 60632107
1-hexoxy-3-[[3-(hydroxymethyl)phenyl]methylamino]propan-2-ol
CID 107230499
N-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-2-methylpropan-1-amine
CID 62445450

Frequently Asked Questions

What is the IUPAC name of 3-[[[3-(2-ethoxyethoxy)-2-hydroxypropyl]amino]methyl]benzonitrile?
The IUPAC name of 3-[[[3-(2-ethoxyethoxy)-2-hydroxypropyl]amino]methyl]benzonitrile (CID 60917979) is 3-[[[3-(2-ethoxyethoxy)-2-hydroxypropyl]amino]methyl]benzonitrile.
What is the SMILES notation for 3-[[[3-(2-ethoxyethoxy)-2-hydroxypropyl]amino]methyl]benzonitrile?
The canonical SMILES for 3-[[[3-(2-ethoxyethoxy)-2-hydroxypropyl]amino]methyl]benzonitrile is CCOCCOCC(O)CNCc1cccc(C#N)c1.
What is the InChIKey of 3-[[[3-(2-ethoxyethoxy)-2-hydroxypropyl]amino]methyl]benzonitrile?
The InChIKey is SASNZJKSBYCCKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3/c1-2-19-6-7-20-12-15(18)11-17-10-14-5-3-4-13(8-14)9-16/h3-5,8,15,17-18H,2,6-7,10-12H2,1H3.
What are the key properties of 3-[[[3-(2-ethoxyethoxy)-2-hydroxypropyl]amino]methyl]benzonitrile?
3-[[[3-(2-ethoxyethoxy)-2-hydroxypropyl]amino]methyl]benzonitrile has a molecular weight of 278.35 g/mol, XLogP of 1.06, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[3-(2-ethoxyethoxy)-2-hydroxypropyl]amino]methyl]benzonitrile is sourced from PubChem (CID 60917979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).