1-(1,3-benzodioxol-5-yl)-N-benzylethane-1,2-diamine

C16H18N2O2 — CID 65383583

IUPAC1-(1,3-benzodioxol-5-yl)-N-benzylethane-1,2-diamine
SMILESNCC(NCc1ccccc1)c1ccc2c(c1)OCO2
InChIInChI=1S/C16H18N2O2/c17-9-14(18-10-12-4-2-1-3-5-12)13-6-7-15-16(8-13)20-11-19-15/h1-8,14,18H,9-11,17H2
InChIKeyIPMKPYYWCBOQHD-UHFFFAOYSA-N
MW270.33 g/mol
LogP2.20
Rot. Bonds5

About 1-(1,3-benzodioxol-5-yl)-N-benzylethane-1,2-diamine

1-(1,3-benzodioxol-5-yl)-N-benzylethane-1,2-diamine (PubChem CID 65383583) has the molecular formula C16H18N2O2 and a molecular weight of 270.33 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-N-benzylethane-1,2-diamine.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-N-benzylethane-1,2-diamine
PubChem CID65383583
Molecular FormulaC16H18N2O2
Molecular Weight270.33 g/mol
Exact Mass270.14
IUPAC Name1-(1,3-benzodioxol-5-yl)-N-benzylethane-1,2-diamine
SMILESNCC(NCc1ccccc1)c1ccc2c(c1)OCO2
InChIInChI=1S/C16H18N2O2/c17-9-14(18-10-12-4-2-1-3-5-12)13-6-7-15-16(8-13)20-11-19-15/h1-8,14,18H,9-11,17H2
InChIKeyIPMKPYYWCBOQHD-UHFFFAOYSA-N
XLogP2.20
TPSA56.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-benzyl-1-(7-bromo-1,3-benzodioxol-5-yl)ethane-1,2-diamine
CID 65385061
2-(benzylamino)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanol
CID 61046179
1-(1,3-benzodioxol-5-yl)-N-(3-methyl-2-propan-2-ylbutyl)ethane-1,2-diamine
CID 102912624
(2R)-2-(1,3-benzodioxol-5-ylmethylamino)-2-phenylethanol
CID 107862523
N-benzyl-1-(3,4-dimethylphenyl)ethane-1,2-diamine
CID 65385280
N-benzyl-1-(3,5-dichlorophenyl)ethane-1,2-diamine
CID 65383375
1-(1,3-benzodioxol-5-yl)-N-morpholin-4-ylethane-1,2-diamine
CID 83015045
N-benzyl-1-(4-methylsulfanylphenyl)ethane-1,2-diamine
CID 60709682
(1S)-1-(1,3-benzodioxol-5-yl)ethane-1,2-diamine
CID 55278725
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-propylethane-1,2-diamine
CID 55030455
N-benzyl-1-(1-methyl-2,3-dihydroindol-5-yl)ethane-1,2-diamine
CID 65385490
N-(cyclopropylmethyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethane-1,2-diamine
CID 65384605

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-benzylethane-1,2-diamine?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-benzylethane-1,2-diamine (CID 65383583) is 1-(1,3-benzodioxol-5-yl)-N-benzylethane-1,2-diamine.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-N-benzylethane-1,2-diamine?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-N-benzylethane-1,2-diamine is NCC(NCc1ccccc1)c1ccc2c(c1)OCO2.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-N-benzylethane-1,2-diamine?
The InChIKey is IPMKPYYWCBOQHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O2/c17-9-14(18-10-12-4-2-1-3-5-12)13-6-7-15-16(8-13)20-11-19-15/h1-8,14,18H,9-11,17H2.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-N-benzylethane-1,2-diamine?
1-(1,3-benzodioxol-5-yl)-N-benzylethane-1,2-diamine has a molecular weight of 270.33 g/mol, XLogP of 2.20, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-N-benzylethane-1,2-diamine is sourced from PubChem (CID 65383583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).