1-N-ethyl-2-iodo-1-N-(oxolan-2-ylmethyl)benzene-1,4-diamine

C13H19IN2O — CID 66094780

IUPAC1-N-ethyl-2-iodo-1-N-(oxolan-2-ylmethyl)benzene-1,4-diamine
SMILESCCN(CC1CCCO1)c1ccc(N)cc1I
InChIInChI=1S/C13H19IN2O/c1-2-16(9-11-4-3-7-17-11)13-6-5-10(15)8-12(13)14/h5-6,8,11H,2-4,7,9,15H2,1H3
InChIKeyQGHVPRAJQKANCH-UHFFFAOYSA-N
MW346.21 g/mol
LogP2.88
Rot. Bonds4

About 1-N-ethyl-2-iodo-1-N-(oxolan-2-ylmethyl)benzene-1,4-diamine

1-N-ethyl-2-iodo-1-N-(oxolan-2-ylmethyl)benzene-1,4-diamine (PubChem CID 66094780) has the molecular formula C13H19IN2O and a molecular weight of 346.21 g/mol. Its IUPAC name is 1-N-ethyl-2-iodo-1-N-(oxolan-2-ylmethyl)benzene-1,4-diamine.

Molecular Properties

Compound Name1-N-ethyl-2-iodo-1-N-(oxolan-2-ylmethyl)benzene-1,4-diamine
PubChem CID66094780
Molecular FormulaC13H19IN2O
Molecular Weight346.21 g/mol
Exact Mass346.05
IUPAC Name1-N-ethyl-2-iodo-1-N-(oxolan-2-ylmethyl)benzene-1,4-diamine
SMILESCCN(CC1CCCO1)c1ccc(N)cc1I
InChIInChI=1S/C13H19IN2O/c1-2-16(9-11-4-3-7-17-11)13-6-5-10(15)8-12(13)14/h5-6,8,11H,2-4,7,9,15H2,1H3
InChIKeyQGHVPRAJQKANCH-UHFFFAOYSA-N
XLogP2.88
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.21
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

5-amino-2-[ethyl(oxolan-2-ylmethyl)amino]benzamide
CID 61439301
4-(chloromethyl)-N-ethyl-2-methyl-N-(oxolan-2-ylmethyl)aniline
CID 62125297
2-(2-aminoethyl)-N-ethyl-N-(oxolan-2-ylmethyl)aniline
CID 55234846
3-N-ethyl-3-N-(oxolan-2-ylmethyl)pyridine-2,3-diamine
CID 104540056
4-(aminomethyl)-N-ethyl-2,3-difluoro-N-(oxolan-2-ylmethyl)aniline
CID 107932790
4-[(cyclopropylamino)methyl]-N-ethyl-2-methyl-N-(oxolan-2-ylmethyl)aniline
CID 62122414
6-N-ethyl-6-N-(oxolan-2-ylmethyl)pyridine-2,6-diamine
CID 80646622
1-N-methyl-1-N-(oxan-2-ylmethyl)-2-(trifluoromethyl)benzene-1,4-diamine
CID 61431772
2-(bromomethyl)-5-chloro-N-ethyl-N-(oxolan-2-ylmethyl)aniline
CID 107081294
4-[[ethyl(oxolan-2-ylmethyl)amino]methyl]aniline
CID 43458835
4-N-ethyl-2-methyl-4-N-(oxolan-2-ylmethyl)pyrimidine-4,6-diamine
CID 80800047
2-(2-aminobutyl)-N-ethyl-N-(oxolan-2-ylmethyl)aniline
CID 63817012

Frequently Asked Questions

What is the IUPAC name of 1-N-ethyl-2-iodo-1-N-(oxolan-2-ylmethyl)benzene-1,4-diamine?
The IUPAC name of 1-N-ethyl-2-iodo-1-N-(oxolan-2-ylmethyl)benzene-1,4-diamine (CID 66094780) is 1-N-ethyl-2-iodo-1-N-(oxolan-2-ylmethyl)benzene-1,4-diamine.
What is the SMILES notation for 1-N-ethyl-2-iodo-1-N-(oxolan-2-ylmethyl)benzene-1,4-diamine?
The canonical SMILES for 1-N-ethyl-2-iodo-1-N-(oxolan-2-ylmethyl)benzene-1,4-diamine is CCN(CC1CCCO1)c1ccc(N)cc1I.
What is the InChIKey of 1-N-ethyl-2-iodo-1-N-(oxolan-2-ylmethyl)benzene-1,4-diamine?
The InChIKey is QGHVPRAJQKANCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19IN2O/c1-2-16(9-11-4-3-7-17-11)13-6-5-10(15)8-12(13)14/h5-6,8,11H,2-4,7,9,15H2,1H3.
What are the key properties of 1-N-ethyl-2-iodo-1-N-(oxolan-2-ylmethyl)benzene-1,4-diamine?
1-N-ethyl-2-iodo-1-N-(oxolan-2-ylmethyl)benzene-1,4-diamine has a molecular weight of 346.21 g/mol, XLogP of 2.88, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-ethyl-2-iodo-1-N-(oxolan-2-ylmethyl)benzene-1,4-diamine is sourced from PubChem (CID 66094780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).