3-[[[2-hydroxy-3-(2-propan-2-yloxyethoxy)propyl]amino]methyl]benzonitrile

C16H24N2O3 — CID 60918104

IUPAC3-[[[2-hydroxy-3-(2-propan-2-yloxyethoxy)propyl]amino]methyl]benzonitrile
SMILESCC(C)OCCOCC(O)CNCc1cccc(C#N)c1
InChIInChI=1S/C16H24N2O3/c1-13(2)21-7-6-20-12-16(19)11-18-10-15-5-3-4-14(8-15)9-17/h3-5,8,13,16,18-19H,6-7,10-12H2,1-2H3
InChIKeyJLBBJQPAOHIXRB-UHFFFAOYSA-N
MW292.38 g/mol
LogP1.45
Rot. Bonds10

About 3-[[[2-hydroxy-3-(2-propan-2-yloxyethoxy)propyl]amino]methyl]benzonitrile

3-[[[2-hydroxy-3-(2-propan-2-yloxyethoxy)propyl]amino]methyl]benzonitrile (PubChem CID 60918104) has the molecular formula C16H24N2O3 and a molecular weight of 292.38 g/mol. Its IUPAC name is 3-[[[2-hydroxy-3-(2-propan-2-yloxyethoxy)propyl]amino]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[[2-hydroxy-3-(2-propan-2-yloxyethoxy)propyl]amino]methyl]benzonitrile
PubChem CID60918104
Molecular FormulaC16H24N2O3
Molecular Weight292.38 g/mol
Exact Mass292.18
IUPAC Name3-[[[2-hydroxy-3-(2-propan-2-yloxyethoxy)propyl]amino]methyl]benzonitrile
SMILESCC(C)OCCOCC(O)CNCc1cccc(C#N)c1
InChIInChI=1S/C16H24N2O3/c1-13(2)21-7-6-20-12-16(19)11-18-10-15-5-3-4-14(8-15)9-17/h3-5,8,13,16,18-19H,6-7,10-12H2,1-2H3
InChIKeyJLBBJQPAOHIXRB-UHFFFAOYSA-N
XLogP1.45
TPSA74.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 51.45
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-[[[3-(2-ethoxyethoxy)-2-hydroxypropyl]amino]methyl]benzonitrile
CID 60917979
1-[(3-methoxyphenyl)methylamino]-3-(2-propan-2-yloxyethoxy)propan-2-ol
CID 60632107
3-[[2-(2-methylpropoxy)ethylamino]methyl]benzonitrile
CID 113224473
3-[[(3-cyclopentyloxy-2-hydroxypropyl)amino]methyl]benzonitrile
CID 60918103
2-[[[2-hydroxy-3-(2-propan-2-yloxyethoxy)propyl]amino]methyl]phenol
CID 114331941
1-butoxy-3-[[3-[[(3-butoxy-2-hydroxypropyl)amino]methyl]phenyl]methylamino]propan-2-ol
CID 101292349
1-[(2-methoxy-4-pyridinyl)methylamino]-3-(2-propan-2-yloxyethoxy)propan-2-ol
CID 62989903
1-[(3-bromophenyl)methylamino]-3-propan-2-yloxypropan-2-ol
CID 61401180
(2R)-1-[(3-chlorophenyl)methylamino]-3-propan-2-yloxypropan-2-ol
CID 94611679
1-(2-ethoxyethoxy)-3-[(3-methoxyphenyl)methylamino]propan-2-ol
CID 60632288
1-(2-propan-2-yloxyethoxy)-3-(thiophen-2-ylmethylamino)propan-2-ol
CID 60633221
1-(benzylamino)-3-(2-methoxyethoxy)propan-2-ol
CID 106989015

Frequently Asked Questions

What is the IUPAC name of 3-[[[2-hydroxy-3-(2-propan-2-yloxyethoxy)propyl]amino]methyl]benzonitrile?
The IUPAC name of 3-[[[2-hydroxy-3-(2-propan-2-yloxyethoxy)propyl]amino]methyl]benzonitrile (CID 60918104) is 3-[[[2-hydroxy-3-(2-propan-2-yloxyethoxy)propyl]amino]methyl]benzonitrile.
What is the SMILES notation for 3-[[[2-hydroxy-3-(2-propan-2-yloxyethoxy)propyl]amino]methyl]benzonitrile?
The canonical SMILES for 3-[[[2-hydroxy-3-(2-propan-2-yloxyethoxy)propyl]amino]methyl]benzonitrile is CC(C)OCCOCC(O)CNCc1cccc(C#N)c1.
What is the InChIKey of 3-[[[2-hydroxy-3-(2-propan-2-yloxyethoxy)propyl]amino]methyl]benzonitrile?
The InChIKey is JLBBJQPAOHIXRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O3/c1-13(2)21-7-6-20-12-16(19)11-18-10-15-5-3-4-14(8-15)9-17/h3-5,8,13,16,18-19H,6-7,10-12H2,1-2H3.
What are the key properties of 3-[[[2-hydroxy-3-(2-propan-2-yloxyethoxy)propyl]amino]methyl]benzonitrile?
3-[[[2-hydroxy-3-(2-propan-2-yloxyethoxy)propyl]amino]methyl]benzonitrile has a molecular weight of 292.38 g/mol, XLogP of 1.45, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[2-hydroxy-3-(2-propan-2-yloxyethoxy)propyl]amino]methyl]benzonitrile is sourced from PubChem (CID 60918104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).