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

C12H15N3O — CID 82741711

IUPAC2-amino-4-[methyl(oxolan-3-yl)amino]benzonitrile
SMILESCN(c1ccc(C#N)c(N)c1)C1CCOC1
InChIInChI=1S/C12H15N3O/c1-15(11-4-5-16-8-11)10-3-2-9(7-13)12(14)6-10/h2-3,6,11H,4-5,8,14H2,1H3
InChIKeyNFXGZZWYKKSZHM-UHFFFAOYSA-N
MW217.27 g/mol
LogP1.37
Rot. Bonds2

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

2-amino-4-[methyl(oxolan-3-yl)amino]benzonitrile (PubChem CID 82741711) has the molecular formula C12H15N3O and a molecular weight of 217.27 g/mol. Its IUPAC name is 2-amino-4-[methyl(oxolan-3-yl)amino]benzonitrile.

Molecular Properties

Compound Name2-amino-4-[methyl(oxolan-3-yl)amino]benzonitrile
PubChem CID82741711
Molecular FormulaC12H15N3O
Molecular Weight217.27 g/mol
Exact Mass217.12
IUPAC Name2-amino-4-[methyl(oxolan-3-yl)amino]benzonitrile
SMILESCN(c1ccc(C#N)c(N)c1)C1CCOC1
InChIInChI=1S/C12H15N3O/c1-15(11-4-5-16-8-11)10-3-2-9(7-13)12(14)6-10/h2-3,6,11H,4-5,8,14H2,1H3
InChIKeyNFXGZZWYKKSZHM-UHFFFAOYSA-N
XLogP1.37
TPSA62.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-amino-4-[methyl(oxolan-3-yl)amino]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[methyl(oxan-4-yl)amino]-2-(trifluoromethyl)benzonitrile
CID 43611169
2-amino-5-[methyl(oxolan-3-yl)amino]benzamide
CID 82749581
4-amino-2-cyano-N-methyl-N-(oxolan-3-yl)benzenesulfonamide
CID 82740986
2-methyl-4-[methyl(oxolan-3-yl)amino]benzenecarbothioamide
CID 82738824
2-amino-4-cyano-N-methyl-N-(oxolan-3-yl)benzenesulfonamide
CID 82741463
2-chloro-4-[methyl(oxolan-3-yl)amino]benzenecarbothioamide
CID 82738078
3-N-methyl-3-N-(oxan-3-yl)benzene-1,3-diamine
CID 107135022
3-amino-6-[methyl(oxolan-3-yl)amino]-1,3-dihydroindol-2-one
CID 82739341
2-amino-4-[methyl(prop-2-ynyl)amino]benzonitrile
CID 130935351
4-[(4-aminocyclohexyl)-methylamino]-2-bromobenzonitrile
CID 107280809
(3S)-N-(4-ethylsulfonylphenyl)-N-methyloxolan-3-amine
CID 100663961
4-amino-3-bromo-N-methyl-N-(oxolan-3-yl)benzamide
CID 82737848

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[methyl(oxolan-3-yl)amino]benzonitrile?
The IUPAC name of 2-amino-4-[methyl(oxolan-3-yl)amino]benzonitrile (CID 82741711) is 2-amino-4-[methyl(oxolan-3-yl)amino]benzonitrile.
What is the SMILES notation for 2-amino-4-[methyl(oxolan-3-yl)amino]benzonitrile?
The canonical SMILES for 2-amino-4-[methyl(oxolan-3-yl)amino]benzonitrile is CN(c1ccc(C#N)c(N)c1)C1CCOC1.
What is the InChIKey of 2-amino-4-[methyl(oxolan-3-yl)amino]benzonitrile?
The InChIKey is NFXGZZWYKKSZHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O/c1-15(11-4-5-16-8-11)10-3-2-9(7-13)12(14)6-10/h2-3,6,11H,4-5,8,14H2,1H3.
What are the key properties of 2-amino-4-[methyl(oxolan-3-yl)amino]benzonitrile?
2-amino-4-[methyl(oxolan-3-yl)amino]benzonitrile has a molecular weight of 217.27 g/mol, XLogP of 1.37, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[methyl(oxolan-3-yl)amino]benzonitrile is sourced from PubChem (CID 82741711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).