2-methyl-4-[2-(oxolan-2-yl)ethylamino]benzonitrile

C14H18N2O — CID 81273129

IUPAC2-methyl-4-[2-(oxolan-2-yl)ethylamino]benzonitrile
SMILESCc1cc(NCCC2CCCO2)ccc1C#N
InChIInChI=1S/C14H18N2O/c1-11-9-13(5-4-12(11)10-15)16-7-6-14-3-2-8-17-14/h4-5,9,14,16H,2-3,6-8H2,1H3
InChIKeyTWNUTJNDAVJKSH-UHFFFAOYSA-N
MW230.31 g/mol
LogP2.85
Rot. Bonds4

About 2-methyl-4-[2-(oxolan-2-yl)ethylamino]benzonitrile

2-methyl-4-[2-(oxolan-2-yl)ethylamino]benzonitrile (PubChem CID 81273129) has the molecular formula C14H18N2O and a molecular weight of 230.31 g/mol. Its IUPAC name is 2-methyl-4-[2-(oxolan-2-yl)ethylamino]benzonitrile.

Molecular Properties

Compound Name2-methyl-4-[2-(oxolan-2-yl)ethylamino]benzonitrile
PubChem CID81273129
Molecular FormulaC14H18N2O
Molecular Weight230.31 g/mol
Exact Mass230.14
IUPAC Name2-methyl-4-[2-(oxolan-2-yl)ethylamino]benzonitrile
SMILESCc1cc(NCCC2CCCO2)ccc1C#N
InChIInChI=1S/C14H18N2O/c1-11-9-13(5-4-12(11)10-15)16-7-6-14-3-2-8-17-14/h4-5,9,14,16H,2-3,6-8H2,1H3
InChIKeyTWNUTJNDAVJKSH-UHFFFAOYSA-N
XLogP2.85
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-fluoro-3-methyl-N-[2-(oxolan-2-yl)ethyl]aniline
CID 63181207
4-acetyl-2-[2-(oxolan-2-yl)ethylamino]benzonitrile
CID 133466422
3-chloro-4-fluoro-N-[2-(oxolan-2-yl)ethyl]aniline
CID 78925566
N-[2-(oxolan-2-yl)ethyl]-4-propan-2-ylaniline
CID 63182100
3-bromo-5-methyl-N-[2-(oxolan-2-yl)ethyl]aniline
CID 102975836
3-iodo-N-[2-(oxolan-2-yl)ethyl]aniline
CID 65163284
5-nitro-2-[2-(oxolan-2-yl)ethylamino]benzonitrile
CID 51076332
2-methyl-4-(2-piperidin-4-yloxyethylamino)benzonitrile
CID 81278669
2-fluoro-4-[2-(oxolan-2-yl)ethylamino]benzoic acid
CID 113319760
4-methyl-3-[3-(oxolan-2-yl)propylamino]benzonitrile
CID 65163795
2-amino-N-methyl-4-[2-(oxolan-2-yl)ethylamino]benzenesulfonamide
CID 80646014
5-methyl-N-[2-(oxolan-2-yl)ethyl]pyrimidin-2-amine
CID 63208180

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[2-(oxolan-2-yl)ethylamino]benzonitrile?
The IUPAC name of 2-methyl-4-[2-(oxolan-2-yl)ethylamino]benzonitrile (CID 81273129) is 2-methyl-4-[2-(oxolan-2-yl)ethylamino]benzonitrile.
What is the SMILES notation for 2-methyl-4-[2-(oxolan-2-yl)ethylamino]benzonitrile?
The canonical SMILES for 2-methyl-4-[2-(oxolan-2-yl)ethylamino]benzonitrile is Cc1cc(NCCC2CCCO2)ccc1C#N.
What is the InChIKey of 2-methyl-4-[2-(oxolan-2-yl)ethylamino]benzonitrile?
The InChIKey is TWNUTJNDAVJKSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O/c1-11-9-13(5-4-12(11)10-15)16-7-6-14-3-2-8-17-14/h4-5,9,14,16H,2-3,6-8H2,1H3.
What are the key properties of 2-methyl-4-[2-(oxolan-2-yl)ethylamino]benzonitrile?
2-methyl-4-[2-(oxolan-2-yl)ethylamino]benzonitrile has a molecular weight of 230.31 g/mol, XLogP of 2.85, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[2-(oxolan-2-yl)ethylamino]benzonitrile is sourced from PubChem (CID 81273129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).