2-[[(3R,4S)-4-(ethylamino)oxan-3-yl]methyl]benzonitrile

C15H20N2O — CID 97177566

IUPAC2-[[(3R,4S)-4-(ethylamino)oxan-3-yl]methyl]benzonitrile
SMILESCCN[C@H]1CCOC[C@@H]1Cc1ccccc1C#N
InChIInChI=1S/C15H20N2O/c1-2-17-15-7-8-18-11-14(15)9-12-5-3-4-6-13(12)10-16/h3-6,14-15,17H,2,7-9,11H2,1H3/t14-,15-/m0/s1
InChIKeyPCLWSIIGZPVSTC-GJZGRUSLSA-N
MW244.34 g/mol
LogP2.12
Rot. Bonds4

About 2-[[(3R,4S)-4-(ethylamino)oxan-3-yl]methyl]benzonitrile

2-[[(3R,4S)-4-(ethylamino)oxan-3-yl]methyl]benzonitrile (PubChem CID 97177566) has the molecular formula C15H20N2O and a molecular weight of 244.34 g/mol. Its IUPAC name is 2-[[(3R,4S)-4-(ethylamino)oxan-3-yl]methyl]benzonitrile.

Molecular Properties

Compound Name2-[[(3R,4S)-4-(ethylamino)oxan-3-yl]methyl]benzonitrile
PubChem CID97177566
Molecular FormulaC15H20N2O
Molecular Weight244.34 g/mol
Exact Mass244.16
IUPAC Name2-[[(3R,4S)-4-(ethylamino)oxan-3-yl]methyl]benzonitrile
SMILESCCN[C@H]1CCOC[C@@H]1Cc1ccccc1C#N
InChIInChI=1S/C15H20N2O/c1-2-17-15-7-8-18-11-14(15)9-12-5-3-4-6-13(12)10-16/h3-6,14-15,17H,2,7-9,11H2,1H3/t14-,15-/m0/s1
InChIKeyPCLWSIIGZPVSTC-GJZGRUSLSA-N
XLogP2.12
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.34
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[(3S,4S)-4-(ethylamino)oxan-3-yl]methyl]benzonitrile
CID 97177568
2-[(4-aminooxan-3-yl)methyl]benzonitrile
CID 71649115
2-[[(3S,4R)-4-aminooxan-3-yl]methyl]benzonitrile
CID 97168922
(3S,4S)-3-[(2,6-dichlorophenyl)methyl]-N-ethyloxan-4-amine
CID 97177512
(3R,4R)-3-[(4-chlorophenyl)methyl]-N-ethyloxan-4-amine
CID 97177537
2-[[(2R)-oxiran-2-yl]methyl]benzonitrile
CID 15016400
3-[(5-bromothiophen-2-yl)methyl]-N-ethyloxan-4-amine
CID 106469279
3-[(4-bromothiophen-2-yl)methyl]-N-ethyloxan-4-amine
CID 106469388
(3R,4R)-3-[(2-fluorophenyl)methyl]-N-methyloxan-4-amine
CID 97167909
(3R,4S)-3-[(2-fluorophenyl)methyl]-N-methyloxan-4-amine
CID 97167910
3-[(2-chlorophenyl)methyl]-N-methyloxan-4-amine
CID 71648111
(3S,4R)-3-[(2-fluorophenyl)methyl]-N-methyloxan-4-amine
CID 97167911

Frequently Asked Questions

What is the IUPAC name of 2-[[(3R,4S)-4-(ethylamino)oxan-3-yl]methyl]benzonitrile?
The IUPAC name of 2-[[(3R,4S)-4-(ethylamino)oxan-3-yl]methyl]benzonitrile (CID 97177566) is 2-[[(3R,4S)-4-(ethylamino)oxan-3-yl]methyl]benzonitrile.
What is the SMILES notation for 2-[[(3R,4S)-4-(ethylamino)oxan-3-yl]methyl]benzonitrile?
The canonical SMILES for 2-[[(3R,4S)-4-(ethylamino)oxan-3-yl]methyl]benzonitrile is CCN[C@H]1CCOC[C@@H]1Cc1ccccc1C#N.
What is the InChIKey of 2-[[(3R,4S)-4-(ethylamino)oxan-3-yl]methyl]benzonitrile?
The InChIKey is PCLWSIIGZPVSTC-GJZGRUSLSA-N. The full InChI is InChI=1S/C15H20N2O/c1-2-17-15-7-8-18-11-14(15)9-12-5-3-4-6-13(12)10-16/h3-6,14-15,17H,2,7-9,11H2,1H3/t14-,15-/m0/s1.
What are the key properties of 2-[[(3R,4S)-4-(ethylamino)oxan-3-yl]methyl]benzonitrile?
2-[[(3R,4S)-4-(ethylamino)oxan-3-yl]methyl]benzonitrile has a molecular weight of 244.34 g/mol, XLogP of 2.12, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3R,4S)-4-(ethylamino)oxan-3-yl]methyl]benzonitrile is sourced from PubChem (CID 97177566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).