1-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-iodobenzene-1,2-diamine

C16H17IN2O2 — CID 66066056

IUPAC1-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-iodobenzene-1,2-diamine
SMILESNc1cc(I)ccc1NCCc1ccc2c(c1)OCCO2
InChIInChI=1S/C16H17IN2O2/c17-12-2-3-14(13(18)10-12)19-6-5-11-1-4-15-16(9-11)21-8-7-20-15/h1-4,9-10,19H,5-8,18H2
InChIKeyZNUINKCVDWRJSD-UHFFFAOYSA-N
MW396.23 g/mol
LogP3.30
Rot. Bonds4

About 1-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-iodobenzene-1,2-diamine

1-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-iodobenzene-1,2-diamine (PubChem CID 66066056) has the molecular formula C16H17IN2O2 and a molecular weight of 396.23 g/mol. Its IUPAC name is 1-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-iodobenzene-1,2-diamine.

Molecular Properties

Compound Name1-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-iodobenzene-1,2-diamine
PubChem CID66066056
Molecular FormulaC16H17IN2O2
Molecular Weight396.23 g/mol
Exact Mass396.03
IUPAC Name1-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-iodobenzene-1,2-diamine
SMILESNc1cc(I)ccc1NCCc1ccc2c(c1)OCCO2
InChIInChI=1S/C16H17IN2O2/c17-12-2-3-14(13(18)10-12)19-6-5-11-1-4-15-16(9-11)21-8-7-20-15/h1-4,9-10,19H,5-8,18H2
InChIKeyZNUINKCVDWRJSD-UHFFFAOYSA-N
XLogP3.30
TPSA56.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.23
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-1-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]benzene-1,2-diamine
CID 104833960
3-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]pyridine-2,3-diamine
CID 104539752
N'-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]methanediamine
CID 115226007
5-bromo-4-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]pyridine-3,4-diamine
CID 103517552
2-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)benzene-1,2-diamine
CID 115124436
4-iodo-1-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]benzene-1,2-diamine
CID 106393935
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-iodoaniline
CID 28975647
2-chloro-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-iodoaniline
CID 63445494
6-(2-fluoroethyl)-2,3-dihydro-1,4-benzodioxine
CID 175038395
6-chloro-4-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]pyrimidine-4,5-diamine
CID 63023407
4-iodo-1-N-[[2-(4-methoxyphenyl)-2,3-dihydro-1,4-benzodioxin-6-yl]methyl]benzene-1,2-diamine
CID 137405211
N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-propan-2-yl-1,2,4-thiadiazol-5-amine
CID 65271372

Frequently Asked Questions

What is the IUPAC name of 1-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-iodobenzene-1,2-diamine?
The IUPAC name of 1-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-iodobenzene-1,2-diamine (CID 66066056) is 1-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-iodobenzene-1,2-diamine.
What is the SMILES notation for 1-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-iodobenzene-1,2-diamine?
The canonical SMILES for 1-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-iodobenzene-1,2-diamine is Nc1cc(I)ccc1NCCc1ccc2c(c1)OCCO2.
What is the InChIKey of 1-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-iodobenzene-1,2-diamine?
The InChIKey is ZNUINKCVDWRJSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17IN2O2/c17-12-2-3-14(13(18)10-12)19-6-5-11-1-4-15-16(9-11)21-8-7-20-15/h1-4,9-10,19H,5-8,18H2.
What are the key properties of 1-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-iodobenzene-1,2-diamine?
1-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-iodobenzene-1,2-diamine has a molecular weight of 396.23 g/mol, XLogP of 3.30, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-iodobenzene-1,2-diamine is sourced from PubChem (CID 66066056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).