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

C12H13IN2O — CID 28879203

IUPACN-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-iodoaniline
SMILESCc1noc(C)c1CNc1cccc(I)c1
InChIInChI=1S/C12H13IN2O/c1-8-12(9(2)16-15-8)7-14-11-5-3-4-10(13)6-11/h3-6,14H,7H2,1-2H3
InChIKeyMCJBNBCXAJNBMR-UHFFFAOYSA-N
MW328.15 g/mol
LogP3.51
Rot. Bonds3

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

N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-iodoaniline (PubChem CID 28879203) has the molecular formula C12H13IN2O and a molecular weight of 328.15 g/mol. Its IUPAC name is N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-iodoaniline.

Molecular Properties

Compound NameN-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-iodoaniline
PubChem CID28879203
Molecular FormulaC12H13IN2O
Molecular Weight328.15 g/mol
Exact Mass328.01
IUPAC NameN-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-iodoaniline
SMILESCc1noc(C)c1CNc1cccc(I)c1
InChIInChI=1S/C12H13IN2O/c1-8-12(9(2)16-15-8)7-14-11-5-3-4-10(13)6-11/h3-6,14H,7H2,1-2H3
InChIKeyMCJBNBCXAJNBMR-UHFFFAOYSA-N
XLogP3.51
TPSA38.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.15
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-(2-methoxyethoxy)aniline
CID 60934662
2-chloro-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-iodoaniline
CID 113254936
3-iodo-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]aniline
CID 103746525
3-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]-N-(2,2,2-trifluoroethyl)benzamide
CID 34066495
prop-2-ynyl 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]benzoate
CID 82534175
3-bromo-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-methylaniline
CID 104937892
5-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]benzene-1,3-dicarboxamide
CID 28781635
3-bromo-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-methoxyaniline
CID 63997036
N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]quinolin-3-amine
CID 43691291
2-chloro-5-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]benzonitrile
CID 43425609
2-amino-4-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]benzoic acid
CID 113419845
3-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-methylbenzene-1,3-diamine
CID 79236204

Frequently Asked Questions

What is the IUPAC name of N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-iodoaniline?
The IUPAC name of N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-iodoaniline (CID 28879203) is N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-iodoaniline.
What is the SMILES notation for N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-iodoaniline?
The canonical SMILES for N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-iodoaniline is Cc1noc(C)c1CNc1cccc(I)c1.
What is the InChIKey of N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-iodoaniline?
The InChIKey is MCJBNBCXAJNBMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13IN2O/c1-8-12(9(2)16-15-8)7-14-11-5-3-4-10(13)6-11/h3-6,14H,7H2,1-2H3.
What are the key properties of N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-iodoaniline?
N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-iodoaniline has a molecular weight of 328.15 g/mol, XLogP of 3.51, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-iodoaniline is sourced from PubChem (CID 28879203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).