1-N-(2,2-diethyloxan-4-yl)-4-iodobenzene-1,2-diamine

C15H23IN2O — CID 83027430

IUPAC1-N-(2,2-diethyloxan-4-yl)-4-iodobenzene-1,2-diamine
SMILESCCC1(CC)CC(Nc2ccc(I)cc2N)CCO1
InChIInChI=1S/C15H23IN2O/c1-3-15(4-2)10-12(7-8-19-15)18-14-6-5-11(16)9-13(14)17/h5-6,9,12,18H,3-4,7-8,10,17H2,1-2H3
InChIKeyWUGKVVPHLFPNAU-UHFFFAOYSA-N
MW374.27 g/mol
LogP4.02
Rot. Bonds4

About 1-N-(2,2-diethyloxan-4-yl)-4-iodobenzene-1,2-diamine

1-N-(2,2-diethyloxan-4-yl)-4-iodobenzene-1,2-diamine (PubChem CID 83027430) has the molecular formula C15H23IN2O and a molecular weight of 374.27 g/mol. Its IUPAC name is 1-N-(2,2-diethyloxan-4-yl)-4-iodobenzene-1,2-diamine.

Molecular Properties

Compound Name1-N-(2,2-diethyloxan-4-yl)-4-iodobenzene-1,2-diamine
PubChem CID83027430
Molecular FormulaC15H23IN2O
Molecular Weight374.27 g/mol
Exact Mass374.09
IUPAC Name1-N-(2,2-diethyloxan-4-yl)-4-iodobenzene-1,2-diamine
SMILESCCC1(CC)CC(Nc2ccc(I)cc2N)CCO1
InChIInChI=1S/C15H23IN2O/c1-3-15(4-2)10-12(7-8-19-15)18-14-6-5-11(16)9-13(14)17/h5-6,9,12,18H,3-4,7-8,10,17H2,1-2H3
InChIKeyWUGKVVPHLFPNAU-UHFFFAOYSA-N
XLogP4.02
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.27
LogP ≤ 54.02
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

1-N-(2,2-diethyloxan-4-yl)-4-nitrobenzene-1,2-diamine
CID 83035182
4-bromo-2-N-(2,2-diethyloxan-4-yl)benzene-1,2-diamine
CID 83027025
4-iodo-1-N-(oxan-4-yl)benzene-1,2-diamine
CID 66064699
2-chloro-4-N-(2,2-diethyloxan-4-yl)-5-methylbenzene-1,4-diamine
CID 83028148
1-N-(2,2-diethyloxan-4-yl)-3,5-difluorobenzene-1,2-diamine
CID 83027186
2-amino-4-[(2,2-diethyloxan-4-yl)amino]benzonitrile
CID 83027822
2-[(2,2-diethyloxan-4-yl)amino]benzenesulfonamide
CID 83037092
6-N-(2,2-diethyloxan-4-yl)pyridine-2,3,6-triamine
CID 83026937
3,6-dichloro-N-(2,2-diethyloxan-4-yl)pyridazin-4-amine
CID 83028580
4-chloro-2-[(2,2-diethyloxan-4-yl)amino]benzenecarbothioamide
CID 83036686
2-[(2,2-diethyloxan-4-yl)amino]-5-methylbenzoic acid
CID 83036889
1-[2-amino-5-[(2,2-diethyloxan-4-yl)amino]phenyl]ethanone
CID 104613073

Frequently Asked Questions

What is the IUPAC name of 1-N-(2,2-diethyloxan-4-yl)-4-iodobenzene-1,2-diamine?
The IUPAC name of 1-N-(2,2-diethyloxan-4-yl)-4-iodobenzene-1,2-diamine (CID 83027430) is 1-N-(2,2-diethyloxan-4-yl)-4-iodobenzene-1,2-diamine.
What is the SMILES notation for 1-N-(2,2-diethyloxan-4-yl)-4-iodobenzene-1,2-diamine?
The canonical SMILES for 1-N-(2,2-diethyloxan-4-yl)-4-iodobenzene-1,2-diamine is CCC1(CC)CC(Nc2ccc(I)cc2N)CCO1.
What is the InChIKey of 1-N-(2,2-diethyloxan-4-yl)-4-iodobenzene-1,2-diamine?
The InChIKey is WUGKVVPHLFPNAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23IN2O/c1-3-15(4-2)10-12(7-8-19-15)18-14-6-5-11(16)9-13(14)17/h5-6,9,12,18H,3-4,7-8,10,17H2,1-2H3.
What are the key properties of 1-N-(2,2-diethyloxan-4-yl)-4-iodobenzene-1,2-diamine?
1-N-(2,2-diethyloxan-4-yl)-4-iodobenzene-1,2-diamine has a molecular weight of 374.27 g/mol, XLogP of 4.02, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(2,2-diethyloxan-4-yl)-4-iodobenzene-1,2-diamine is sourced from PubChem (CID 83027430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).