3-[(2-methyl-1,3-benzoxazol-5-yl)methylamino]propanenitrile

C12H13N3O — CID 115230914

IUPAC3-[(2-methyl-1,3-benzoxazol-5-yl)methylamino]propanenitrile
SMILESCc1nc2cc(CNCCC#N)ccc2o1
InChIInChI=1S/C12H13N3O/c1-9-15-11-7-10(3-4-12(11)16-9)8-14-6-2-5-13/h3-4,7,14H,2,6,8H2,1H3
InChIKeySOHBVGXCBUTMNI-UHFFFAOYSA-N
MW215.26 g/mol
LogP2.14
Rot. Bonds4

About 3-[(2-methyl-1,3-benzoxazol-5-yl)methylamino]propanenitrile

3-[(2-methyl-1,3-benzoxazol-5-yl)methylamino]propanenitrile (PubChem CID 115230914) has the molecular formula C12H13N3O and a molecular weight of 215.26 g/mol. Its IUPAC name is 3-[(2-methyl-1,3-benzoxazol-5-yl)methylamino]propanenitrile.

Molecular Properties

Compound Name3-[(2-methyl-1,3-benzoxazol-5-yl)methylamino]propanenitrile
PubChem CID115230914
Molecular FormulaC12H13N3O
Molecular Weight215.26 g/mol
Exact Mass215.11
IUPAC Name3-[(2-methyl-1,3-benzoxazol-5-yl)methylamino]propanenitrile
SMILESCc1nc2cc(CNCCC#N)ccc2o1
InChIInChI=1S/C12H13N3O/c1-9-15-11-7-10(3-4-12(11)16-9)8-14-6-2-5-13/h3-4,7,14H,2,6,8H2,1H3
InChIKeySOHBVGXCBUTMNI-UHFFFAOYSA-N
XLogP2.14
TPSA61.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.26
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N'-[(2-methyl-1,3-benzoxazol-5-yl)methyl]ethane-1,2-diamine
CID 115195341
2-[(2-methyl-1,3-benzoxazol-5-yl)methylamino]ethanethiol
CID 115224002
3-methyl-1-N-[(2-methyl-1,3-benzoxazol-5-yl)methyl]butane-1,3-diamine
CID 115200643
2,2-dimethyl-N'-[(2-methyl-1,3-benzoxazol-5-yl)methyl]butane-1,4-diamine
CID 115204917
2-methyl-1-N-[(2-methyl-1,3-benzoxazol-5-yl)methyl]propane-1,2-diamine
CID 115135941
3-cyano-N-[2-(2-methyl-1,3-benzoxazol-5-yl)ethyl]propanamide
CID 115173969
methyl 2-[(2-methyl-1,3-benzoxazol-5-yl)methylamino]acetate
CID 115232907
3-methyl-4-[(2-methyl-1,3-benzoxazol-5-yl)methylamino]butanoic acid
CID 115219951
carbon dioxide;5-ethyl-2-methyl-1,3-benzoxazole
CID 162219580
4,4-difluoro-4-(2-methyl-1,3-benzoxazol-5-yl)butanenitrile
CID 116840933
2-methyl-2-[(2-methyl-1,3-benzoxazol-5-yl)methylamino]propan-1-ol
CID 115133411
1-[[(2-methyl-1,3-benzoxazol-5-yl)methylamino]methyl]cyclopropane-1-carboxylic acid
CID 115242952

Frequently Asked Questions

What is the IUPAC name of 3-[(2-methyl-1,3-benzoxazol-5-yl)methylamino]propanenitrile?
The IUPAC name of 3-[(2-methyl-1,3-benzoxazol-5-yl)methylamino]propanenitrile (CID 115230914) is 3-[(2-methyl-1,3-benzoxazol-5-yl)methylamino]propanenitrile.
What is the SMILES notation for 3-[(2-methyl-1,3-benzoxazol-5-yl)methylamino]propanenitrile?
The canonical SMILES for 3-[(2-methyl-1,3-benzoxazol-5-yl)methylamino]propanenitrile is Cc1nc2cc(CNCCC#N)ccc2o1.
What is the InChIKey of 3-[(2-methyl-1,3-benzoxazol-5-yl)methylamino]propanenitrile?
The InChIKey is SOHBVGXCBUTMNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O/c1-9-15-11-7-10(3-4-12(11)16-9)8-14-6-2-5-13/h3-4,7,14H,2,6,8H2,1H3.
What are the key properties of 3-[(2-methyl-1,3-benzoxazol-5-yl)methylamino]propanenitrile?
3-[(2-methyl-1,3-benzoxazol-5-yl)methylamino]propanenitrile has a molecular weight of 215.26 g/mol, XLogP of 2.14, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methyl-1,3-benzoxazol-5-yl)methylamino]propanenitrile is sourced from PubChem (CID 115230914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).