5-amino-2-[methyl(oxan-2-ylmethyl)amino]benzonitrile

C14H19N3O — CID 61431148

IUPAC5-amino-2-[methyl(oxan-2-ylmethyl)amino]benzonitrile
SMILESCN(CC1CCCCO1)c1ccc(N)cc1C#N
InChIInChI=1S/C14H19N3O/c1-17(10-13-4-2-3-7-18-13)14-6-5-12(16)8-11(14)9-15/h5-6,8,13H,2-4,7,10,16H2,1H3
InChIKeyKJWTUTOJHPDNGW-UHFFFAOYSA-N
MW245.33 g/mol
LogP2.15
Rot. Bonds3

About 5-amino-2-[methyl(oxan-2-ylmethyl)amino]benzonitrile

5-amino-2-[methyl(oxan-2-ylmethyl)amino]benzonitrile (PubChem CID 61431148) has the molecular formula C14H19N3O and a molecular weight of 245.33 g/mol. Its IUPAC name is 5-amino-2-[methyl(oxan-2-ylmethyl)amino]benzonitrile.

Molecular Properties

Compound Name5-amino-2-[methyl(oxan-2-ylmethyl)amino]benzonitrile
PubChem CID61431148
Molecular FormulaC14H19N3O
Molecular Weight245.33 g/mol
Exact Mass245.15
IUPAC Name5-amino-2-[methyl(oxan-2-ylmethyl)amino]benzonitrile
SMILESCN(CC1CCCCO1)c1ccc(N)cc1C#N
InChIInChI=1S/C14H19N3O/c1-17(10-13-4-2-3-7-18-13)14-6-5-12(16)8-11(14)9-15/h5-6,8,13H,2-4,7,10,16H2,1H3
InChIKeyKJWTUTOJHPDNGW-UHFFFAOYSA-N
XLogP2.15
TPSA62.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.33
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-N,4-dimethyl-3-N-(oxan-2-ylmethyl)benzene-1,3-diamine
CID 55091165
1-N-methyl-1-N-(oxan-2-ylmethyl)-2-(trifluoromethyl)benzene-1,4-diamine
CID 61431772
5-amino-2-[cyclobutylmethyl(methyl)amino]benzonitrile
CID 62862519
5-amino-2-[methyl(oxan-2-ylmethyl)amino]pyridine-3-carbonitrile
CID 61431773
4-bromo-2-[methyl(oxan-2-ylmethyl)amino]benzonitrile
CID 114901540
5-amino-2-[ethyl(methyl)amino]benzonitrile
CID 61298190
2-bromo-3-fluoro-4-[methyl(oxan-2-ylmethyl)amino]benzonitrile
CID 107533332
2-N-methyl-2-N-(oxan-2-ylmethyl)benzene-1,2-diamine
CID 61431770
2-[methyl(oxan-2-ylmethyl)amino]pyridine-3-carbonitrile
CID 61222214
4-(2-aminoethyl)-2-chloro-N-methyl-N-(oxan-2-ylmethyl)aniline
CID 81165783
4-chloro-N-methyl-2-(methylaminomethyl)-N-(oxan-2-ylmethyl)aniline
CID 114848966
5-amino-2-[2-cyanoethyl(methyl)amino]benzonitrile
CID 61283805

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-[methyl(oxan-2-ylmethyl)amino]benzonitrile?
The IUPAC name of 5-amino-2-[methyl(oxan-2-ylmethyl)amino]benzonitrile (CID 61431148) is 5-amino-2-[methyl(oxan-2-ylmethyl)amino]benzonitrile.
What is the SMILES notation for 5-amino-2-[methyl(oxan-2-ylmethyl)amino]benzonitrile?
The canonical SMILES for 5-amino-2-[methyl(oxan-2-ylmethyl)amino]benzonitrile is CN(CC1CCCCO1)c1ccc(N)cc1C#N.
What is the InChIKey of 5-amino-2-[methyl(oxan-2-ylmethyl)amino]benzonitrile?
The InChIKey is KJWTUTOJHPDNGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O/c1-17(10-13-4-2-3-7-18-13)14-6-5-12(16)8-11(14)9-15/h5-6,8,13H,2-4,7,10,16H2,1H3.
What are the key properties of 5-amino-2-[methyl(oxan-2-ylmethyl)amino]benzonitrile?
5-amino-2-[methyl(oxan-2-ylmethyl)amino]benzonitrile has a molecular weight of 245.33 g/mol, XLogP of 2.15, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-[methyl(oxan-2-ylmethyl)amino]benzonitrile is sourced from PubChem (CID 61431148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).