4-N-ethyl-1-N-iodo-4-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-2-methylbenzene-1,4-diamine

C16H27IN2O3 — CID 88729570

IUPAC4-N-ethyl-1-N-iodo-4-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-2-methylbenzene-1,4-diamine
SMILESCCN(CCOCCOCCOC)c1ccc(NI)c(C)c1
InChIInChI=1S/C16H27IN2O3/c1-4-19(7-8-21-11-12-22-10-9-20-3)15-5-6-16(18-17)14(2)13-15/h5-6,13,18H,4,7-12H2,1-3H3
InChIKeyXEPBFMAJFJTCHN-UHFFFAOYSA-N
MW422.31 g/mol
LogP3.26
Rot. Bonds12

About 4-N-ethyl-1-N-iodo-4-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-2-methylbenzene-1,4-diamine

4-N-ethyl-1-N-iodo-4-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-2-methylbenzene-1,4-diamine (PubChem CID 88729570) has the molecular formula C16H27IN2O3 and a molecular weight of 422.31 g/mol. Its IUPAC name is 4-N-ethyl-1-N-iodo-4-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-2-methylbenzene-1,4-diamine.

Molecular Properties

Compound Name4-N-ethyl-1-N-iodo-4-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-2-methylbenzene-1,4-diamine
PubChem CID88729570
Molecular FormulaC16H27IN2O3
Molecular Weight422.31 g/mol
Exact Mass422.11
IUPAC Name4-N-ethyl-1-N-iodo-4-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-2-methylbenzene-1,4-diamine
SMILESCCN(CCOCCOCCOC)c1ccc(NI)c(C)c1
InChIInChI=1S/C16H27IN2O3/c1-4-19(7-8-21-11-12-22-10-9-20-3)15-5-6-16(18-17)14(2)13-15/h5-6,13,18H,4,7-12H2,1-3H3
InChIKeyXEPBFMAJFJTCHN-UHFFFAOYSA-N
XLogP3.26
TPSA42.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.31
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-ethyl-3-methoxy-N-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]aniline
CID 156571603
methyl N-[4-(diethylamino)-2-methylphenyl]carbamate
CID 113098982
triethyl-[2-[2-(N-ethyl-3,4-dimethylanilino)ethoxy]ethyl]azanium
CID 70799761
N-[2-(2-methoxyethoxy)ethyl]-N-(2-methoxyethyl)-3-methylaniline
CID 124925556
1-N-[4-(diethylamino)-2-methylphenyl]-2-N-(3-methoxypropyl)cyclopropane-1,2-dicarboxamide
CID 109133257
3-N-ethyl-3-N-[3-(2-methoxyethoxy)propyl]benzene-1,3-diamine
CID 103410198
N,N-bis[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]aniline
CID 169196905
methyl 2-[[4-(diethylamino)-2-methylphenyl]carbamoyl]benzoate
CID 108785560
N-butyl-N-ethyl-4-[(2-methoxyethylamino)methyl]-3-methylaniline
CID 63058733
3-methoxy-N,N-bis[2-(2-methoxyethoxy)ethyl]aniline
CID 156565420
3-[bis[2-(2-methoxyethoxy)ethyl]amino]phenol
CID 59211296
4-N-ethyl-2-methyl-4-N-(2-trimethylsilyloxyethyl)benzene-1,4-diamine
CID 91723976

Frequently Asked Questions

What is the IUPAC name of 4-N-ethyl-1-N-iodo-4-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-2-methylbenzene-1,4-diamine?
The IUPAC name of 4-N-ethyl-1-N-iodo-4-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-2-methylbenzene-1,4-diamine (CID 88729570) is 4-N-ethyl-1-N-iodo-4-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-2-methylbenzene-1,4-diamine.
What is the SMILES notation for 4-N-ethyl-1-N-iodo-4-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-2-methylbenzene-1,4-diamine?
The canonical SMILES for 4-N-ethyl-1-N-iodo-4-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-2-methylbenzene-1,4-diamine is CCN(CCOCCOCCOC)c1ccc(NI)c(C)c1.
What is the InChIKey of 4-N-ethyl-1-N-iodo-4-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-2-methylbenzene-1,4-diamine?
The InChIKey is XEPBFMAJFJTCHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27IN2O3/c1-4-19(7-8-21-11-12-22-10-9-20-3)15-5-6-16(18-17)14(2)13-15/h5-6,13,18H,4,7-12H2,1-3H3.
What are the key properties of 4-N-ethyl-1-N-iodo-4-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-2-methylbenzene-1,4-diamine?
4-N-ethyl-1-N-iodo-4-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-2-methylbenzene-1,4-diamine has a molecular weight of 422.31 g/mol, XLogP of 3.26, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-ethyl-1-N-iodo-4-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-2-methylbenzene-1,4-diamine is sourced from PubChem (CID 88729570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).