2-[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]acetonitrile

C8H11N3O — CID 106372653

IUPAC2-[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]acetonitrile
SMILESCc1nc(CNCC#N)oc1C
InChIInChI=1S/C8H11N3O/c1-6-7(2)12-8(11-6)5-10-4-3-9/h10H,4-5H2,1-2H3
InChIKeyAMCQUYPVPNNYAK-UHFFFAOYSA-N
MW165.20 g/mol
LogP0.90
Rot. Bonds3

About 2-[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]acetonitrile

2-[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]acetonitrile (PubChem CID 106372653) has the molecular formula C8H11N3O and a molecular weight of 165.20 g/mol. Its IUPAC name is 2-[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]acetonitrile.

Molecular Properties

Compound Name2-[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]acetonitrile
PubChem CID106372653
Molecular FormulaC8H11N3O
Molecular Weight165.20 g/mol
Exact Mass165.09
IUPAC Name2-[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]acetonitrile
SMILESCc1nc(CNCC#N)oc1C
InChIInChI=1S/C8H11N3O/c1-6-7(2)12-8(11-6)5-10-4-3-9/h10H,4-5H2,1-2H3
InChIKeyAMCQUYPVPNNYAK-UHFFFAOYSA-N
XLogP0.90
TPSA61.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.20
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4,5-dimethyl-1,3-oxazol-2-yl)methylcyanamide
CID 106371953
2-cyano-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]acetamide
CID 104696925
N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]hydroxylamine
CID 82594349
N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-methylbutan-1-amine
CID 60972577
N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-[2-(2-methoxyethoxy)ethoxy]ethanamine
CID 106372748
4-[[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]methyl]-3-methylbenzonitrile
CID 106372512
N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-methylsulfanylpropan-1-amine
CID 63964251
N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylidenebutan-1-amine
CID 106372671
3-chloro-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylprop-2-en-1-amine
CID 106438365
N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-4,4,4-trifluorobutan-1-amine
CID 115518471
N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-thiophen-2-ylmethanamine
CID 60972826
5-[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]pentan-2-ol
CID 106130930

Frequently Asked Questions

What is the IUPAC name of 2-[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]acetonitrile?
The IUPAC name of 2-[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]acetonitrile (CID 106372653) is 2-[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]acetonitrile.
What is the SMILES notation for 2-[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]acetonitrile?
The canonical SMILES for 2-[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]acetonitrile is Cc1nc(CNCC#N)oc1C.
What is the InChIKey of 2-[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]acetonitrile?
The InChIKey is AMCQUYPVPNNYAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3O/c1-6-7(2)12-8(11-6)5-10-4-3-9/h10H,4-5H2,1-2H3.
What are the key properties of 2-[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]acetonitrile?
2-[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]acetonitrile has a molecular weight of 165.20 g/mol, XLogP of 0.90, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]acetonitrile is sourced from PubChem (CID 106372653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).