N-[(4-iodophenyl)methyl]-N'-(2-methoxyethyl)-N'-methylethane-1,2-diamine

C13H21IN2O — CID 65479419

IUPACN-[(4-iodophenyl)methyl]-N'-(2-methoxyethyl)-N'-methylethane-1,2-diamine
SMILESCOCCN(C)CCNCc1ccc(I)cc1
InChIInChI=1S/C13H21IN2O/c1-16(9-10-17-2)8-7-15-11-12-3-5-13(14)6-4-12/h3-6,15H,7-11H2,1-2H3
InChIKeyXJCNLHUQRCWXSI-UHFFFAOYSA-N
MW348.23 g/mol
LogP1.96
Rot. Bonds8

About N-[(4-iodophenyl)methyl]-N'-(2-methoxyethyl)-N'-methylethane-1,2-diamine

N-[(4-iodophenyl)methyl]-N'-(2-methoxyethyl)-N'-methylethane-1,2-diamine (PubChem CID 65479419) has the molecular formula C13H21IN2O and a molecular weight of 348.23 g/mol. Its IUPAC name is N-[(4-iodophenyl)methyl]-N'-(2-methoxyethyl)-N'-methylethane-1,2-diamine.

Molecular Properties

Compound NameN-[(4-iodophenyl)methyl]-N'-(2-methoxyethyl)-N'-methylethane-1,2-diamine
PubChem CID65479419
Molecular FormulaC13H21IN2O
Molecular Weight348.23 g/mol
Exact Mass348.07
IUPAC NameN-[(4-iodophenyl)methyl]-N'-(2-methoxyethyl)-N'-methylethane-1,2-diamine
SMILESCOCCN(C)CCNCc1ccc(I)cc1
InChIInChI=1S/C13H21IN2O/c1-16(9-10-17-2)8-7-15-11-12-3-5-13(14)6-4-12/h3-6,15H,7-11H2,1-2H3
InChIKeyXJCNLHUQRCWXSI-UHFFFAOYSA-N
XLogP1.96
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.23
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-ethylphenyl)methyl]-N'-(2-methoxyethyl)-N'-methylethane-1,2-diamine
CID 62844461
N'-(2-methoxyethyl)-N'-methyl-N-[(4-propan-2-ylphenyl)methyl]ethane-1,2-diamine
CID 62843413
N-[(4-butoxyphenyl)methyl]-N'-(2-methoxyethyl)-N'-methylethane-1,2-diamine
CID 62843608
N'-(2-methoxyethyl)-N'-methyl-N-[(3-methylphenyl)methyl]ethane-1,2-diamine
CID 62844290
N-[(4-bromo-3-chlorophenyl)methyl]-N'-(2-methoxyethyl)-N'-methylethane-1,2-diamine
CID 103581662
N'-(2-methoxyethyl)-N'-methyl-N-(1,3-thiazol-5-ylmethyl)ethane-1,2-diamine
CID 62844142
3-[[2-[2-methoxyethyl(methyl)amino]ethylamino]methyl]benzonitrile
CID 62843600
N'-(2-methoxyethyl)-N-[(4-methoxy-3-nitrophenyl)methyl]-N'-methylethane-1,2-diamine
CID 62843985
N'-(2-methoxyethyl)-N'-methyl-N-[(3-propan-2-yloxyphenyl)methyl]ethane-1,2-diamine
CID 62845370
4-[[2-[2-methoxyethyl(methyl)amino]ethylamino]methyl]benzene-1,3-diol
CID 62842890
N'-(2-methoxyethyl)-N'-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]ethane-1,2-diamine
CID 78992604
N-[[4-[[2-methoxyethyl(methyl)amino]methyl]phenyl]methyl]-2-methylpropan-1-amine
CID 62448969

Frequently Asked Questions

What is the IUPAC name of N-[(4-iodophenyl)methyl]-N'-(2-methoxyethyl)-N'-methylethane-1,2-diamine?
The IUPAC name of N-[(4-iodophenyl)methyl]-N'-(2-methoxyethyl)-N'-methylethane-1,2-diamine (CID 65479419) is N-[(4-iodophenyl)methyl]-N'-(2-methoxyethyl)-N'-methylethane-1,2-diamine.
What is the SMILES notation for N-[(4-iodophenyl)methyl]-N'-(2-methoxyethyl)-N'-methylethane-1,2-diamine?
The canonical SMILES for N-[(4-iodophenyl)methyl]-N'-(2-methoxyethyl)-N'-methylethane-1,2-diamine is COCCN(C)CCNCc1ccc(I)cc1.
What is the InChIKey of N-[(4-iodophenyl)methyl]-N'-(2-methoxyethyl)-N'-methylethane-1,2-diamine?
The InChIKey is XJCNLHUQRCWXSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21IN2O/c1-16(9-10-17-2)8-7-15-11-12-3-5-13(14)6-4-12/h3-6,15H,7-11H2,1-2H3.
What are the key properties of N-[(4-iodophenyl)methyl]-N'-(2-methoxyethyl)-N'-methylethane-1,2-diamine?
N-[(4-iodophenyl)methyl]-N'-(2-methoxyethyl)-N'-methylethane-1,2-diamine has a molecular weight of 348.23 g/mol, XLogP of 1.96, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-iodophenyl)methyl]-N'-(2-methoxyethyl)-N'-methylethane-1,2-diamine is sourced from PubChem (CID 65479419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).