4-[1-[(4-hydroxyoxan-4-yl)methylamino]ethyl]benzonitrile

C15H20N2O2 — CID 81131112

IUPAC4-[1-[(4-hydroxyoxan-4-yl)methylamino]ethyl]benzonitrile
SMILESCC(NCC1(O)CCOCC1)c1ccc(C#N)cc1
InChIInChI=1S/C15H20N2O2/c1-12(14-4-2-13(10-16)3-5-14)17-11-15(18)6-8-19-9-7-15/h2-5,12,17-18H,6-9,11H2,1H3
InChIKeyCYHNMRLCBQAFRN-UHFFFAOYSA-N
MW260.34 g/mol
LogP1.75
Rot. Bonds4

About 4-[1-[(4-hydroxyoxan-4-yl)methylamino]ethyl]benzonitrile

4-[1-[(4-hydroxyoxan-4-yl)methylamino]ethyl]benzonitrile (PubChem CID 81131112) has the molecular formula C15H20N2O2 and a molecular weight of 260.34 g/mol. Its IUPAC name is 4-[1-[(4-hydroxyoxan-4-yl)methylamino]ethyl]benzonitrile.

Molecular Properties

Compound Name4-[1-[(4-hydroxyoxan-4-yl)methylamino]ethyl]benzonitrile
PubChem CID81131112
Molecular FormulaC15H20N2O2
Molecular Weight260.34 g/mol
Exact Mass260.15
IUPAC Name4-[1-[(4-hydroxyoxan-4-yl)methylamino]ethyl]benzonitrile
SMILESCC(NCC1(O)CCOCC1)c1ccc(C#N)cc1
InChIInChI=1S/C15H20N2O2/c1-12(14-4-2-13(10-16)3-5-14)17-11-15(18)6-8-19-9-7-15/h2-5,12,17-18H,6-9,11H2,1H3
InChIKeyCYHNMRLCBQAFRN-UHFFFAOYSA-N
XLogP1.75
TPSA65.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.34
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[1-(4-ethylphenyl)ethylamino]methyl]oxan-4-ol
CID 81130776
4-[(1-thiophen-3-ylethylamino)methyl]oxan-4-ol
CID 81130842
3-[[1-(4-chlorophenyl)ethylamino]methyl]oxolan-3-ol
CID 103904766
4-[1-[[1-(dimethylamino)cyclohexyl]methylamino]ethyl]benzonitrile
CID 43201843
4-[[1-(3-bromophenyl)ethylamino]methyl]oxan-4-ol
CID 79140113
4-(aminomethyl)-N-[1-(4-cyanophenyl)ethyl]oxane-4-carboxamide
CID 115439059
1-[[[(1S)-1-(4-methylphenyl)ethyl]amino]methyl]cyclopentan-1-ol
CID 81355924
4-[[1-(2-methylpyrazol-3-yl)ethylamino]methyl]oxan-4-ol
CID 106757942
4-[[1-(2,5-dimethylphenyl)ethylamino]methyl]oxan-4-ol
CID 81131119
3-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]methyl]oxolan-3-ol
CID 103904838
1-[1-(4-tert-butylphenyl)ethyl]-3-[(4-hydroxyoxan-4-yl)methyl]urea
CID 110936623
(3R)-3-[[[(1R)-1-(4-bromo-3-methylphenyl)ethyl]amino]methyl]oxolan-3-ol
CID 100679283

Frequently Asked Questions

What is the IUPAC name of 4-[1-[(4-hydroxyoxan-4-yl)methylamino]ethyl]benzonitrile?
The IUPAC name of 4-[1-[(4-hydroxyoxan-4-yl)methylamino]ethyl]benzonitrile (CID 81131112) is 4-[1-[(4-hydroxyoxan-4-yl)methylamino]ethyl]benzonitrile.
What is the SMILES notation for 4-[1-[(4-hydroxyoxan-4-yl)methylamino]ethyl]benzonitrile?
The canonical SMILES for 4-[1-[(4-hydroxyoxan-4-yl)methylamino]ethyl]benzonitrile is CC(NCC1(O)CCOCC1)c1ccc(C#N)cc1.
What is the InChIKey of 4-[1-[(4-hydroxyoxan-4-yl)methylamino]ethyl]benzonitrile?
The InChIKey is CYHNMRLCBQAFRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O2/c1-12(14-4-2-13(10-16)3-5-14)17-11-15(18)6-8-19-9-7-15/h2-5,12,17-18H,6-9,11H2,1H3.
What are the key properties of 4-[1-[(4-hydroxyoxan-4-yl)methylamino]ethyl]benzonitrile?
4-[1-[(4-hydroxyoxan-4-yl)methylamino]ethyl]benzonitrile has a molecular weight of 260.34 g/mol, XLogP of 1.75, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(4-hydroxyoxan-4-yl)methylamino]ethyl]benzonitrile is sourced from PubChem (CID 81131112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).