7-iodo-N-[(4-methoxyphenyl)methyl]-6-methyl-1,2-benzoxazol-3-amine

C16H15IN2O2 — CID 66953519

IUPAC7-iodo-N-[(4-methoxyphenyl)methyl]-6-methyl-1,2-benzoxazol-3-amine
SMILESCOc1ccc(CNc2noc3c(I)c(C)ccc23)cc1
InChIInChI=1S/C16H15IN2O2/c1-10-3-8-13-15(14(10)17)21-19-16(13)18-9-11-4-6-12(20-2)7-5-11/h3-8H,9H2,1-2H3,(H,18,19)
InChIKeyBGHRGADLRPQSAB-UHFFFAOYSA-N
MW394.21 g/mol
LogP4.36
Rot. Bonds4

About 7-iodo-N-[(4-methoxyphenyl)methyl]-6-methyl-1,2-benzoxazol-3-amine

7-iodo-N-[(4-methoxyphenyl)methyl]-6-methyl-1,2-benzoxazol-3-amine (PubChem CID 66953519) has the molecular formula C16H15IN2O2 and a molecular weight of 394.21 g/mol. Its IUPAC name is 7-iodo-N-[(4-methoxyphenyl)methyl]-6-methyl-1,2-benzoxazol-3-amine.

Molecular Properties

Compound Name7-iodo-N-[(4-methoxyphenyl)methyl]-6-methyl-1,2-benzoxazol-3-amine
PubChem CID66953519
Molecular FormulaC16H15IN2O2
Molecular Weight394.21 g/mol
Exact Mass394.02
IUPAC Name7-iodo-N-[(4-methoxyphenyl)methyl]-6-methyl-1,2-benzoxazol-3-amine
SMILESCOc1ccc(CNc2noc3c(I)c(C)ccc23)cc1
InChIInChI=1S/C16H15IN2O2/c1-10-3-8-13-15(14(10)17)21-19-16(13)18-9-11-4-6-12(20-2)7-5-11/h3-8H,9H2,1-2H3,(H,18,19)
InChIKeyBGHRGADLRPQSAB-UHFFFAOYSA-N
XLogP4.36
TPSA47.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.21
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-(1-ethoxyethyl)-7-fluoro-N-[(4-methoxyphenyl)methyl]-1,2-benzoxazol-3-amine
CID 167066853
2-(aminomethyl)-6-fluoro-N-[(4-methoxyphenyl)methyl]quinazolin-4-amine
CID 68516812
N-[(4-methoxyphenyl)methyl]-1,2-oxazol-3-amine
CID 82671591
5-iodo-N-[(4-methoxyphenyl)methyl]pyrimidin-2-amine
CID 115620538
N-[(4-methoxyphenyl)methyl]-8-methyl-3-(5-methyl-1,2,4-oxadiazol-3-yl)quinolin-2-amine
CID 50754513
N-[(4-methoxyphenyl)methyl]-3,4-dimethylaniline
CID 775241
N-[(4-methoxyphenyl)methyl]-3-phenyl-1,2,4-oxadiazol-5-amine
CID 46342000
2-N-[(4-methoxyphenyl)methyl]-6-methyl-4-N-(5-methyl-1,2-oxazol-3-yl)pyrimidine-2,4-diamine
CID 112918669
4-N-[(4-methoxyphenyl)methyl]-2-methylquinazoline-4,7-diamine
CID 68515659
4-chloro-N-[(4-methoxyphenyl)methyl]-6-methylphthalazin-1-amine
CID 87569694
N-benzyl-5-(4-methoxyphenyl)-1,2-oxazol-3-amine
CID 46173648
5-iodo-N-[(4-methoxyphenyl)methyl]pyrimidin-2-amine;(4-methoxyphenyl)methanamine
CID 138683371

Frequently Asked Questions

What is the IUPAC name of 7-iodo-N-[(4-methoxyphenyl)methyl]-6-methyl-1,2-benzoxazol-3-amine?
The IUPAC name of 7-iodo-N-[(4-methoxyphenyl)methyl]-6-methyl-1,2-benzoxazol-3-amine (CID 66953519) is 7-iodo-N-[(4-methoxyphenyl)methyl]-6-methyl-1,2-benzoxazol-3-amine.
What is the SMILES notation for 7-iodo-N-[(4-methoxyphenyl)methyl]-6-methyl-1,2-benzoxazol-3-amine?
The canonical SMILES for 7-iodo-N-[(4-methoxyphenyl)methyl]-6-methyl-1,2-benzoxazol-3-amine is COc1ccc(CNc2noc3c(I)c(C)ccc23)cc1.
What is the InChIKey of 7-iodo-N-[(4-methoxyphenyl)methyl]-6-methyl-1,2-benzoxazol-3-amine?
The InChIKey is BGHRGADLRPQSAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15IN2O2/c1-10-3-8-13-15(14(10)17)21-19-16(13)18-9-11-4-6-12(20-2)7-5-11/h3-8H,9H2,1-2H3,(H,18,19).
What are the key properties of 7-iodo-N-[(4-methoxyphenyl)methyl]-6-methyl-1,2-benzoxazol-3-amine?
7-iodo-N-[(4-methoxyphenyl)methyl]-6-methyl-1,2-benzoxazol-3-amine has a molecular weight of 394.21 g/mol, XLogP of 4.36, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-iodo-N-[(4-methoxyphenyl)methyl]-6-methyl-1,2-benzoxazol-3-amine is sourced from PubChem (CID 66953519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).