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

C16H17ClN2O2 — CID 104833960

IUPAC3-chloro-1-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]benzene-1,2-diamine
SMILESNc1c(Cl)cccc1NCCc1ccc2c(c1)OCCO2
InChIInChI=1S/C16H17ClN2O2/c17-12-2-1-3-13(16(12)18)19-7-6-11-4-5-14-15(10-11)21-9-8-20-14/h1-5,10,19H,6-9,18H2
InChIKeyRLVALJVHSXLDIC-UHFFFAOYSA-N
MW304.78 g/mol
LogP3.35
Rot. Bonds4

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

3-chloro-1-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]benzene-1,2-diamine (PubChem CID 104833960) has the molecular formula C16H17ClN2O2 and a molecular weight of 304.78 g/mol. Its IUPAC name is 3-chloro-1-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]benzene-1,2-diamine.

Molecular Properties

Compound Name3-chloro-1-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]benzene-1,2-diamine
PubChem CID104833960
Molecular FormulaC16H17ClN2O2
Molecular Weight304.78 g/mol
Exact Mass304.10
IUPAC Name3-chloro-1-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]benzene-1,2-diamine
SMILESNc1c(Cl)cccc1NCCc1ccc2c(c1)OCCO2
InChIInChI=1S/C16H17ClN2O2/c17-12-2-1-3-13(16(12)18)19-7-6-11-4-5-14-15(10-11)21-9-8-20-14/h1-5,10,19H,6-9,18H2
InChIKeyRLVALJVHSXLDIC-UHFFFAOYSA-N
XLogP3.35
TPSA56.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.78
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]pyridine-2,3-diamine
CID 104539752
2,3-dichloro-N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]aniline
CID 65431408
1-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-iodobenzene-1,2-diamine
CID 66066056
6-chloro-4-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]pyrimidine-4,5-diamine
CID 63023407
N'-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]methanediamine
CID 115226007
2-bromo-3-chloro-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)aniline
CID 103477918
3-chloro-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-fluoroaniline
CID 60868787
N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-6-methylpyridin-2-amine
CID 60876054
2-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)benzene-1,2-diamine
CID 115124436
3,6-dichloro-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1,2,4-triazin-5-amine
CID 81037315
4-chloro-5-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-phenylpyridazin-3-one
CID 9113184
N-[3-chloro-2-(dimethylamino)phenyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
CID 112825989

Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]benzene-1,2-diamine?
The IUPAC name of 3-chloro-1-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]benzene-1,2-diamine (CID 104833960) is 3-chloro-1-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]benzene-1,2-diamine.
What is the SMILES notation for 3-chloro-1-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]benzene-1,2-diamine?
The canonical SMILES for 3-chloro-1-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]benzene-1,2-diamine is Nc1c(Cl)cccc1NCCc1ccc2c(c1)OCCO2.
What is the InChIKey of 3-chloro-1-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]benzene-1,2-diamine?
The InChIKey is RLVALJVHSXLDIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN2O2/c17-12-2-1-3-13(16(12)18)19-7-6-11-4-5-14-15(10-11)21-9-8-20-14/h1-5,10,19H,6-9,18H2.
What are the key properties of 3-chloro-1-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]benzene-1,2-diamine?
3-chloro-1-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]benzene-1,2-diamine has a molecular weight of 304.78 g/mol, XLogP of 3.35, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]benzene-1,2-diamine is sourced from PubChem (CID 104833960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).