3-chloro-4-[[1-(oxan-4-yl)ethylamino]methyl]benzonitrile

C15H19ClN2O — CID 102676331

IUPAC3-chloro-4-[[1-(oxan-4-yl)ethylamino]methyl]benzonitrile
SMILESCC(NCc1ccc(C#N)cc1Cl)C1CCOCC1
InChIInChI=1S/C15H19ClN2O/c1-11(13-4-6-19-7-5-13)18-10-14-3-2-12(9-17)8-15(14)16/h2-3,8,11,13,18H,4-7,10H2,1H3
InChIKeyBDPICKFSNDBEDQ-UHFFFAOYSA-N
MW278.78 g/mol
LogP3.12
Rot. Bonds4

About 3-chloro-4-[[1-(oxan-4-yl)ethylamino]methyl]benzonitrile

3-chloro-4-[[1-(oxan-4-yl)ethylamino]methyl]benzonitrile (PubChem CID 102676331) has the molecular formula C15H19ClN2O and a molecular weight of 278.78 g/mol. Its IUPAC name is 3-chloro-4-[[1-(oxan-4-yl)ethylamino]methyl]benzonitrile.

Molecular Properties

Compound Name3-chloro-4-[[1-(oxan-4-yl)ethylamino]methyl]benzonitrile
PubChem CID102676331
Molecular FormulaC15H19ClN2O
Molecular Weight278.78 g/mol
Exact Mass278.12
IUPAC Name3-chloro-4-[[1-(oxan-4-yl)ethylamino]methyl]benzonitrile
SMILESCC(NCc1ccc(C#N)cc1Cl)C1CCOCC1
InChIInChI=1S/C15H19ClN2O/c1-11(13-4-6-19-7-5-13)18-10-14-3-2-12(9-17)8-15(14)16/h2-3,8,11,13,18H,4-7,10H2,1H3
InChIKeyBDPICKFSNDBEDQ-UHFFFAOYSA-N
XLogP3.12
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.78
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(2,4-dichlorophenyl)methyl]-1-(oxan-4-yl)ethanamine
CID 103768975
3-chloro-4-[(oxan-4-ylmethylamino)methyl]benzonitrile
CID 102664536
3-chloro-4-[(pentan-3-ylamino)methyl]benzonitrile
CID 102663768
N-[(2-chloro-5-nitrophenyl)methyl]-1-(oxan-4-yl)ethanamine
CID 103768954
3-[[[(1R)-1-cyclohexylethyl]amino]methyl]-4-fluorobenzonitrile
CID 81384437
(2S)-2-[(2-chloro-4-cyanophenyl)methylamino]propanoic acid
CID 102669063
3-chloro-2-[[1-(oxan-4-yl)ethylamino]methyl]phenol
CID 103768982
3-chloro-4-[(pent-4-en-2-ylamino)methyl]benzonitrile
CID 102665071
3-chloro-4-[(1-hydroxybutan-2-ylamino)methyl]benzonitrile
CID 102664054
3-chloro-4-[(heptan-2-ylamino)methyl]benzonitrile
CID 102664229
3-chloro-4-[(5-hydroxypentan-2-ylamino)methyl]benzonitrile
CID 102664768
methyl 2-[(2-chloro-4-cyanophenyl)methylamino]propanoate
CID 102664268

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[[1-(oxan-4-yl)ethylamino]methyl]benzonitrile?
The IUPAC name of 3-chloro-4-[[1-(oxan-4-yl)ethylamino]methyl]benzonitrile (CID 102676331) is 3-chloro-4-[[1-(oxan-4-yl)ethylamino]methyl]benzonitrile.
What is the SMILES notation for 3-chloro-4-[[1-(oxan-4-yl)ethylamino]methyl]benzonitrile?
The canonical SMILES for 3-chloro-4-[[1-(oxan-4-yl)ethylamino]methyl]benzonitrile is CC(NCc1ccc(C#N)cc1Cl)C1CCOCC1.
What is the InChIKey of 3-chloro-4-[[1-(oxan-4-yl)ethylamino]methyl]benzonitrile?
The InChIKey is BDPICKFSNDBEDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClN2O/c1-11(13-4-6-19-7-5-13)18-10-14-3-2-12(9-17)8-15(14)16/h2-3,8,11,13,18H,4-7,10H2,1H3.
What are the key properties of 3-chloro-4-[[1-(oxan-4-yl)ethylamino]methyl]benzonitrile?
3-chloro-4-[[1-(oxan-4-yl)ethylamino]methyl]benzonitrile has a molecular weight of 278.78 g/mol, XLogP of 3.12, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[[1-(oxan-4-yl)ethylamino]methyl]benzonitrile is sourced from PubChem (CID 102676331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).