4-methyl-3-[3-(oxolan-2-yl)propylamino]benzonitrile

C15H20N2O — CID 65163795

IUPAC4-methyl-3-[3-(oxolan-2-yl)propylamino]benzonitrile
SMILESCc1ccc(C#N)cc1NCCCC1CCCO1
InChIInChI=1S/C15H20N2O/c1-12-6-7-13(11-16)10-15(12)17-8-2-4-14-5-3-9-18-14/h6-7,10,14,17H,2-5,8-9H2,1H3
InChIKeyLOZDHWNNSVYQIC-UHFFFAOYSA-N
MW244.34 g/mol
LogP3.24
Rot. Bonds5

About 4-methyl-3-[3-(oxolan-2-yl)propylamino]benzonitrile

4-methyl-3-[3-(oxolan-2-yl)propylamino]benzonitrile (PubChem CID 65163795) has the molecular formula C15H20N2O and a molecular weight of 244.34 g/mol. Its IUPAC name is 4-methyl-3-[3-(oxolan-2-yl)propylamino]benzonitrile.

Molecular Properties

Compound Name4-methyl-3-[3-(oxolan-2-yl)propylamino]benzonitrile
PubChem CID65163795
Molecular FormulaC15H20N2O
Molecular Weight244.34 g/mol
Exact Mass244.16
IUPAC Name4-methyl-3-[3-(oxolan-2-yl)propylamino]benzonitrile
SMILESCc1ccc(C#N)cc1NCCCC1CCCO1
InChIInChI=1S/C15H20N2O/c1-12-6-7-13(11-16)10-15(12)17-8-2-4-14-5-3-9-18-14/h6-7,10,14,17H,2-5,8-9H2,1H3
InChIKeyLOZDHWNNSVYQIC-UHFFFAOYSA-N
XLogP3.24
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.34
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(5-cyano-2-methylphenyl)-1-(oxolan-2-yl)methanesulfonamide
CID 63246993
2-[3-(oxan-2-yl)propylamino]pyridine-4-carbonitrile
CID 136542339
2-[3-(oxolan-2-yl)propylamino]-5-(trifluoromethyl)benzonitrile
CID 115911107
3-nitro-4-[2-[(2S)-oxolan-2-yl]ethylamino]benzonitrile
CID 31656522
3-nitro-4-[2-(oxolan-2-yl)ethylamino]benzonitrile
CID 51076335
2,3-dimethyl-N-[3-(oxolan-2-yl)propyl]aniline
CID 65163393
4-cyano-2-methyl-N-[2-(oxan-2-yl)ethyl]benzenesulfonamide
CID 103990968
4-bromo-2-ethyl-N-[3-(oxolan-2-yl)propyl]aniline
CID 81292324
2-methyl-4-[2-(oxolan-2-yl)ethylamino]benzonitrile
CID 81273129
4-[3-(cyclopropylamino)propylamino]-3-methylbenzonitrile
CID 54934036
3-[methyl-[3-(oxolan-2-yl)propyl]amino]benzonitrile
CID 65161053
4-[[methyl-[3-(oxolan-2-yl)propyl]amino]methyl]benzonitrile
CID 77079691

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[3-(oxolan-2-yl)propylamino]benzonitrile?
The IUPAC name of 4-methyl-3-[3-(oxolan-2-yl)propylamino]benzonitrile (CID 65163795) is 4-methyl-3-[3-(oxolan-2-yl)propylamino]benzonitrile.
What is the SMILES notation for 4-methyl-3-[3-(oxolan-2-yl)propylamino]benzonitrile?
The canonical SMILES for 4-methyl-3-[3-(oxolan-2-yl)propylamino]benzonitrile is Cc1ccc(C#N)cc1NCCCC1CCCO1.
What is the InChIKey of 4-methyl-3-[3-(oxolan-2-yl)propylamino]benzonitrile?
The InChIKey is LOZDHWNNSVYQIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O/c1-12-6-7-13(11-16)10-15(12)17-8-2-4-14-5-3-9-18-14/h6-7,10,14,17H,2-5,8-9H2,1H3.
What are the key properties of 4-methyl-3-[3-(oxolan-2-yl)propylamino]benzonitrile?
4-methyl-3-[3-(oxolan-2-yl)propylamino]benzonitrile has a molecular weight of 244.34 g/mol, XLogP of 3.24, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[3-(oxolan-2-yl)propylamino]benzonitrile is sourced from PubChem (CID 65163795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).