2-N-(3-iodo-4-methylphenyl)-4-methoxybenzene-1,2-diamine

C14H15IN2O — CID 114257091

IUPAC2-N-(3-iodo-4-methylphenyl)-4-methoxybenzene-1,2-diamine
SMILESCOc1ccc(N)c(Nc2ccc(C)c(I)c2)c1
InChIInChI=1S/C14H15IN2O/c1-9-3-4-10(7-12(9)15)17-14-8-11(18-2)5-6-13(14)16/h3-8,17H,16H2,1-2H3
InChIKeyHDWMZNVTWLFJGZ-UHFFFAOYSA-N
MW354.19 g/mol
LogP3.93
Rot. Bonds3

About 2-N-(3-iodo-4-methylphenyl)-4-methoxybenzene-1,2-diamine

2-N-(3-iodo-4-methylphenyl)-4-methoxybenzene-1,2-diamine (PubChem CID 114257091) has the molecular formula C14H15IN2O and a molecular weight of 354.19 g/mol. Its IUPAC name is 2-N-(3-iodo-4-methylphenyl)-4-methoxybenzene-1,2-diamine.

Molecular Properties

Compound Name2-N-(3-iodo-4-methylphenyl)-4-methoxybenzene-1,2-diamine
PubChem CID114257091
Molecular FormulaC14H15IN2O
Molecular Weight354.19 g/mol
Exact Mass354.02
IUPAC Name2-N-(3-iodo-4-methylphenyl)-4-methoxybenzene-1,2-diamine
SMILESCOc1ccc(N)c(Nc2ccc(C)c(I)c2)c1
InChIInChI=1S/C14H15IN2O/c1-9-3-4-10(7-12(9)15)17-14-8-11(18-2)5-6-13(14)16/h3-8,17H,16H2,1-2H3
InChIKeyHDWMZNVTWLFJGZ-UHFFFAOYSA-N
XLogP3.93
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.19
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-N-(4-bromo-3-iodophenyl)-4-methoxybenzene-1,2-diamine
CID 114258756
4-methoxy-2-N-(4-methoxyphenyl)benzene-1,2-diamine
CID 69243063
2-N-(4-fluoro-3-methoxyphenyl)-4-methoxybenzene-1,2-diamine
CID 114837286
4-N-(4-methoxyphenyl)-2-methylbenzene-1,4-diamine
CID 43436240
4-chloro-5-fluoro-2-N-(3-iodo-4-methylphenyl)benzene-1,2-diamine
CID 114257054
1-N-(4-methoxyphenyl)-4-methylbenzene-1,3-diamine
CID 55130746
N-[(2,4-dimethoxyphenyl)methyl]-3-iodo-4-methylaniline
CID 43716144
2-N-(5-methoxy-2-methylphenyl)-6-methylpyridine-2,3-diamine
CID 114252576
3-N-(5-methoxy-2-methylphenyl)naphthalene-1,3,6-triamine
CID 70480176
2-iodo-5-methoxyaniline
CID 11139508
4-methoxy-2-N-(4,4,4-trifluorobutyl)benzene-1,2-diamine
CID 115515270
4-chloro-2-N-(3,5-dimethoxyphenyl)benzene-1,2-diamine
CID 115468540

Frequently Asked Questions

What is the IUPAC name of 2-N-(3-iodo-4-methylphenyl)-4-methoxybenzene-1,2-diamine?
The IUPAC name of 2-N-(3-iodo-4-methylphenyl)-4-methoxybenzene-1,2-diamine (CID 114257091) is 2-N-(3-iodo-4-methylphenyl)-4-methoxybenzene-1,2-diamine.
What is the SMILES notation for 2-N-(3-iodo-4-methylphenyl)-4-methoxybenzene-1,2-diamine?
The canonical SMILES for 2-N-(3-iodo-4-methylphenyl)-4-methoxybenzene-1,2-diamine is COc1ccc(N)c(Nc2ccc(C)c(I)c2)c1.
What is the InChIKey of 2-N-(3-iodo-4-methylphenyl)-4-methoxybenzene-1,2-diamine?
The InChIKey is HDWMZNVTWLFJGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15IN2O/c1-9-3-4-10(7-12(9)15)17-14-8-11(18-2)5-6-13(14)16/h3-8,17H,16H2,1-2H3.
What are the key properties of 2-N-(3-iodo-4-methylphenyl)-4-methoxybenzene-1,2-diamine?
2-N-(3-iodo-4-methylphenyl)-4-methoxybenzene-1,2-diamine has a molecular weight of 354.19 g/mol, XLogP of 3.93, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(3-iodo-4-methylphenyl)-4-methoxybenzene-1,2-diamine is sourced from PubChem (CID 114257091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).