3-(oxolan-3-ylmethylamino)benzonitrile

C12H14N2O — CID 43194445

IUPAC3-(oxolan-3-ylmethylamino)benzonitrile
SMILESN#Cc1cccc(NCC2CCOC2)c1
InChIInChI=1S/C12H14N2O/c13-7-10-2-1-3-12(6-10)14-8-11-4-5-15-9-11/h1-3,6,11,14H,4-5,8-9H2
InChIKeyPZVOAZVSHVDJTP-UHFFFAOYSA-N
MW202.26 g/mol
LogP2.01
Rot. Bonds3

About 3-(oxolan-3-ylmethylamino)benzonitrile

3-(oxolan-3-ylmethylamino)benzonitrile (PubChem CID 43194445) has the molecular formula C12H14N2O and a molecular weight of 202.26 g/mol. Its IUPAC name is 3-(oxolan-3-ylmethylamino)benzonitrile.

Molecular Properties

Compound Name3-(oxolan-3-ylmethylamino)benzonitrile
PubChem CID43194445
Molecular FormulaC12H14N2O
Molecular Weight202.26 g/mol
Exact Mass202.11
IUPAC Name3-(oxolan-3-ylmethylamino)benzonitrile
SMILESN#Cc1cccc(NCC2CCOC2)c1
InChIInChI=1S/C12H14N2O/c13-7-10-2-1-3-12(6-10)14-8-11-4-5-15-9-11/h1-3,6,11,14H,4-5,8-9H2
InChIKeyPZVOAZVSHVDJTP-UHFFFAOYSA-N
XLogP2.01
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.26
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(1,4-dioxan-2-ylmethylamino)benzonitrile
CID 102815503
3-(1,3-dioxan-4-ylmethylamino)benzonitrile
CID 81102664
3-fluoro-4-(oxolan-3-ylmethylamino)benzonitrile
CID 61040182
2-[3-(oxolan-3-ylmethylamino)phenoxy]acetonitrile
CID 43721253
3-ethynyl-N-(oxan-4-ylmethyl)aniline
CID 62384937
3-[[2-(oxolan-3-yl)-1-phenylethyl]amino]benzonitrile
CID 126802466
3-(cyclohex-3-en-1-ylmethylamino)benzonitrile
CID 43201265
3-(methoxymethyl)-N-(oxolan-3-ylmethyl)aniline
CID 43672256
3-ethylsulfanyl-N-(oxolan-3-ylmethyl)aniline
CID 115887989
N-[3-(oxolan-3-ylmethylamino)phenyl]methanesulfonamide
CID 43208091
3-bromo-5-(oxan-4-ylmethylamino)benzonitrile
CID 102816464
3-(2-methylpropoxy)-N-(oxolan-3-ylmethyl)aniline
CID 54864333

Frequently Asked Questions

What is the IUPAC name of 3-(oxolan-3-ylmethylamino)benzonitrile?
The IUPAC name of 3-(oxolan-3-ylmethylamino)benzonitrile (CID 43194445) is 3-(oxolan-3-ylmethylamino)benzonitrile.
What is the SMILES notation for 3-(oxolan-3-ylmethylamino)benzonitrile?
The canonical SMILES for 3-(oxolan-3-ylmethylamino)benzonitrile is N#Cc1cccc(NCC2CCOC2)c1.
What is the InChIKey of 3-(oxolan-3-ylmethylamino)benzonitrile?
The InChIKey is PZVOAZVSHVDJTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O/c13-7-10-2-1-3-12(6-10)14-8-11-4-5-15-9-11/h1-3,6,11,14H,4-5,8-9H2.
What are the key properties of 3-(oxolan-3-ylmethylamino)benzonitrile?
3-(oxolan-3-ylmethylamino)benzonitrile has a molecular weight of 202.26 g/mol, XLogP of 2.01, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(oxolan-3-ylmethylamino)benzonitrile is sourced from PubChem (CID 43194445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).