2-iodo-1-N-methyl-1-N-[(3-methylphenyl)methyl]benzene-1,4-diamine

C15H17IN2 — CID 66093340

IUPAC2-iodo-1-N-methyl-1-N-[(3-methylphenyl)methyl]benzene-1,4-diamine
SMILESCc1cccc(CN(C)c2ccc(N)cc2I)c1
InChIInChI=1S/C15H17IN2/c1-11-4-3-5-12(8-11)10-18(2)15-7-6-13(17)9-14(15)16/h3-9H,10,17H2,1-2H3
InChIKeyJIBNEUCIGINFJK-UHFFFAOYSA-N
MW352.22 g/mol
LogP3.82
Rot. Bonds3

About 2-iodo-1-N-methyl-1-N-[(3-methylphenyl)methyl]benzene-1,4-diamine

2-iodo-1-N-methyl-1-N-[(3-methylphenyl)methyl]benzene-1,4-diamine (PubChem CID 66093340) has the molecular formula C15H17IN2 and a molecular weight of 352.22 g/mol. Its IUPAC name is 2-iodo-1-N-methyl-1-N-[(3-methylphenyl)methyl]benzene-1,4-diamine.

Molecular Properties

Compound Name2-iodo-1-N-methyl-1-N-[(3-methylphenyl)methyl]benzene-1,4-diamine
PubChem CID66093340
Molecular FormulaC15H17IN2
Molecular Weight352.22 g/mol
Exact Mass352.04
IUPAC Name2-iodo-1-N-methyl-1-N-[(3-methylphenyl)methyl]benzene-1,4-diamine
SMILESCc1cccc(CN(C)c2ccc(N)cc2I)c1
InChIInChI=1S/C15H17IN2/c1-11-4-3-5-12(8-11)10-18(2)15-7-6-13(17)9-14(15)16/h3-9H,10,17H2,1-2H3
InChIKeyJIBNEUCIGINFJK-UHFFFAOYSA-N
XLogP3.82
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.22
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-iodo-1-N-methyl-1-N-(thiophen-2-ylmethyl)benzene-1,4-diamine
CID 66092918
4-N-methyl-4-N-[(3-methylphenyl)methyl]quinoline-4,7-diamine
CID 103000600
3-[[methyl-[(3-methylphenyl)methyl]amino]methyl]aniline
CID 43383732
1-N-[(2-fluorophenyl)methyl]-2-iodo-1-N-methylbenzene-1,4-diamine
CID 66094772
1-N-benzyl-1-N,2-dimethylbenzene-1,4-diamine
CID 43165465
4-N-methyl-4-N-[(3-methylphenyl)methyl]-1H-pyrazole-4,5-diamine
CID 82236914
4-(aminomethyl)-2-bromo-N-methyl-N-[(3-methylphenyl)methyl]aniline
CID 82793405
6-N-methyl-6-N-[(3-methylphenyl)methyl]isoquinoline-5,6-diamine
CID 106947745
1-N-benzyl-1-N-cyclopropyl-2-iodobenzene-1,4-diamine
CID 66094976
N-[(3-aminophenyl)methyl]-2-methoxy-N,5-dimethylaniline
CID 39358275
3-(aminomethyl)-N-methyl-N-[(3-methylphenyl)methyl]pyridin-4-amine
CID 81246098
2-(1-aminoethyl)-4-bromo-N-methyl-N-[(3-methylphenyl)methyl]aniline
CID 82972283

Frequently Asked Questions

What is the IUPAC name of 2-iodo-1-N-methyl-1-N-[(3-methylphenyl)methyl]benzene-1,4-diamine?
The IUPAC name of 2-iodo-1-N-methyl-1-N-[(3-methylphenyl)methyl]benzene-1,4-diamine (CID 66093340) is 2-iodo-1-N-methyl-1-N-[(3-methylphenyl)methyl]benzene-1,4-diamine.
What is the SMILES notation for 2-iodo-1-N-methyl-1-N-[(3-methylphenyl)methyl]benzene-1,4-diamine?
The canonical SMILES for 2-iodo-1-N-methyl-1-N-[(3-methylphenyl)methyl]benzene-1,4-diamine is Cc1cccc(CN(C)c2ccc(N)cc2I)c1.
What is the InChIKey of 2-iodo-1-N-methyl-1-N-[(3-methylphenyl)methyl]benzene-1,4-diamine?
The InChIKey is JIBNEUCIGINFJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17IN2/c1-11-4-3-5-12(8-11)10-18(2)15-7-6-13(17)9-14(15)16/h3-9H,10,17H2,1-2H3.
What are the key properties of 2-iodo-1-N-methyl-1-N-[(3-methylphenyl)methyl]benzene-1,4-diamine?
2-iodo-1-N-methyl-1-N-[(3-methylphenyl)methyl]benzene-1,4-diamine has a molecular weight of 352.22 g/mol, XLogP of 3.82, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodo-1-N-methyl-1-N-[(3-methylphenyl)methyl]benzene-1,4-diamine is sourced from PubChem (CID 66093340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).