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

C12H12ClIN2O — CID 113254936

IUPAC2-chloro-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-iodoaniline
SMILESCc1noc(C)c1CNc1cc(I)ccc1Cl
InChIInChI=1S/C12H12ClIN2O/c1-7-10(8(2)17-16-7)6-15-12-5-9(14)3-4-11(12)13/h3-5,15H,6H2,1-2H3
InChIKeyVECVLPXZAGAFDS-UHFFFAOYSA-N
MW362.60 g/mol
LogP4.16
Rot. Bonds3

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

2-chloro-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-iodoaniline (PubChem CID 113254936) has the molecular formula C12H12ClIN2O and a molecular weight of 362.60 g/mol. Its IUPAC name is 2-chloro-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-iodoaniline.

Molecular Properties

Compound Name2-chloro-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-iodoaniline
PubChem CID113254936
Molecular FormulaC12H12ClIN2O
Molecular Weight362.60 g/mol
Exact Mass361.97
IUPAC Name2-chloro-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-iodoaniline
SMILESCc1noc(C)c1CNc1cc(I)ccc1Cl
InChIInChI=1S/C12H12ClIN2O/c1-7-10(8(2)17-16-7)6-15-12-5-9(14)3-4-11(12)13/h3-5,15H,6H2,1-2H3
InChIKeyVECVLPXZAGAFDS-UHFFFAOYSA-N
XLogP4.16
TPSA38.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.60
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-chloro-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-iodoaniline 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

2-chloro-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4,5-dimethoxyaniline
CID 34068779
N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-iodoaniline
CID 28879203
N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2,4-dimethylaniline
CID 28780736
4-bromo-2,3-dichloro-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]aniline
CID 113429964
2-chloro-5-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]benzonitrile
CID 43425609
2-chloro-N-[(3-chloro-4-methylphenyl)methyl]-5-iodoaniline
CID 114258452
N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-methylpyridin-3-amine
CID 63329724
1-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-fluorobenzene-1,2-diamine
CID 79225192
4,6-dichloro-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,3,5-triazin-2-amine
CID 79237881
3-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-methylbenzene-1,3-diamine
CID 79236204
6-chloro-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrimidin-4-amine
CID 79238103
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]-5-methylbenzonitrile
CID 107927620

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-iodoaniline?
The IUPAC name of 2-chloro-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-iodoaniline (CID 113254936) is 2-chloro-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-iodoaniline.
What is the SMILES notation for 2-chloro-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-iodoaniline?
The canonical SMILES for 2-chloro-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-iodoaniline is Cc1noc(C)c1CNc1cc(I)ccc1Cl.
What is the InChIKey of 2-chloro-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-iodoaniline?
The InChIKey is VECVLPXZAGAFDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClIN2O/c1-7-10(8(2)17-16-7)6-15-12-5-9(14)3-4-11(12)13/h3-5,15H,6H2,1-2H3.
What are the key properties of 2-chloro-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-iodoaniline?
2-chloro-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-iodoaniline has a molecular weight of 362.60 g/mol, XLogP of 4.16, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-iodoaniline is sourced from PubChem (CID 113254936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).