1-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-iodobenzene-1,4-diamine

C12H14IN3O — CID 106369876

IUPAC1-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-iodobenzene-1,4-diamine
SMILESCc1nc(CNc2ccc(N)cc2I)oc1C
InChIInChI=1S/C12H14IN3O/c1-7-8(2)17-12(16-7)6-15-11-4-3-9(14)5-10(11)13/h3-5,15H,6,14H2,1-2H3
InChIKeyGOHGINGVXXZSQP-UHFFFAOYSA-N
MW343.17 g/mol
LogP3.09
Rot. Bonds3

About 1-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-iodobenzene-1,4-diamine

1-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-iodobenzene-1,4-diamine (PubChem CID 106369876) has the molecular formula C12H14IN3O and a molecular weight of 343.17 g/mol. Its IUPAC name is 1-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-iodobenzene-1,4-diamine.

Molecular Properties

Compound Name1-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-iodobenzene-1,4-diamine
PubChem CID106369876
Molecular FormulaC12H14IN3O
Molecular Weight343.17 g/mol
Exact Mass343.02
IUPAC Name1-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-iodobenzene-1,4-diamine
SMILESCc1nc(CNc2ccc(N)cc2I)oc1C
InChIInChI=1S/C12H14IN3O/c1-7-8(2)17-12(16-7)6-15-11-4-3-9(14)5-10(11)13/h3-5,15H,6,14H2,1-2H3
InChIKeyGOHGINGVXXZSQP-UHFFFAOYSA-N
XLogP3.09
TPSA64.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.17
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-methylbenzene-1,2-diamine
CID 106369950
1-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-4-(trifluoromethyl)benzene-1,2-diamine
CID 106369923
3-amino-4-[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]-N-methylbenzamide
CID 106369913
4-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]quinazoline-4,6-diamine
CID 106369899
4-amino-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]benzonitrile
CID 106369993
4-amino-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylbenzenesulfonamide
CID 106369295
3,6-dichloro-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]pyridazin-4-amine
CID 106374028
N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-fluoro-5-methylaniline
CID 54882236
2-iodo-1-N-[(5-methyl-1H-pyrazol-4-yl)methyl]benzene-1,4-diamine
CID 66093758
5-bromo-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methoxyaniline
CID 54968321
5-amino-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methoxybenzamide
CID 106368719
N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylsulfanylaniline
CID 113252858

Frequently Asked Questions

What is the IUPAC name of 1-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-iodobenzene-1,4-diamine?
The IUPAC name of 1-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-iodobenzene-1,4-diamine (CID 106369876) is 1-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-iodobenzene-1,4-diamine.
What is the SMILES notation for 1-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-iodobenzene-1,4-diamine?
The canonical SMILES for 1-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-iodobenzene-1,4-diamine is Cc1nc(CNc2ccc(N)cc2I)oc1C.
What is the InChIKey of 1-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-iodobenzene-1,4-diamine?
The InChIKey is GOHGINGVXXZSQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14IN3O/c1-7-8(2)17-12(16-7)6-15-11-4-3-9(14)5-10(11)13/h3-5,15H,6,14H2,1-2H3.
What are the key properties of 1-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-iodobenzene-1,4-diamine?
1-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-iodobenzene-1,4-diamine has a molecular weight of 343.17 g/mol, XLogP of 3.09, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-iodobenzene-1,4-diamine is sourced from PubChem (CID 106369876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).