(1S)-1-(1,3-benzodioxol-5-yl)ethane-1,2-diamine

C9H12N2O2 — CID 55278725

IUPAC(1S)-1-(1,3-benzodioxol-5-yl)ethane-1,2-diamine
SMILESNC[C@@H](N)c1ccc2c(c1)OCO2
InChIInChI=1S/C9H12N2O2/c10-4-7(11)6-1-2-8-9(3-6)13-5-12-8/h1-3,7H,4-5,10-11H2/t7-/m1/s1
InChIKeyPXABZCSHNJTEQX-SSDOTTSWSA-N
MW180.21 g/mol
LogP0.37
Rot. Bonds2

About (1S)-1-(1,3-benzodioxol-5-yl)ethane-1,2-diamine

(1S)-1-(1,3-benzodioxol-5-yl)ethane-1,2-diamine (PubChem CID 55278725) has the molecular formula C9H12N2O2 and a molecular weight of 180.21 g/mol. Its IUPAC name is (1S)-1-(1,3-benzodioxol-5-yl)ethane-1,2-diamine.

Molecular Properties

Compound Name(1S)-1-(1,3-benzodioxol-5-yl)ethane-1,2-diamine
PubChem CID55278725
Molecular FormulaC9H12N2O2
Molecular Weight180.21 g/mol
Exact Mass180.09
IUPAC Name(1S)-1-(1,3-benzodioxol-5-yl)ethane-1,2-diamine
SMILESNC[C@@H](N)c1ccc2c(c1)OCO2
InChIInChI=1S/C9H12N2O2/c10-4-7(11)6-1-2-8-9(3-6)13-5-12-8/h1-3,7H,4-5,10-11H2/t7-/m1/s1
InChIKeyPXABZCSHNJTEQX-SSDOTTSWSA-N
XLogP0.37
TPSA70.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.21
LogP ≤ 50.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethane-1,2-diamine;hydrochloride
CID 171226605
(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethane-1,2-diamine
CID 66516964
1-(1,3-benzodioxol-5-yl)-3-methylbutan-1-amine
CID 82048703
(1S)-2-amino-1-(1,3-benzodioxol-5-yl)ethanol
CID 6992913
3-amino-3-(1,3-benzodioxol-5-yl)propan-1-ol;hydrochloride
CID 43865922
(1S)-1-(1,3-benzodioxol-5-yl)pentan-1-amine;hydrochloride
CID 171236418
(1R)-1-(1,3-benzodioxol-5-yl)-2-cyclopropylethanamine;hydrochloride
CID 171216786
(2R)-2-(1,3-benzodioxol-5-yl)-2-methoxyethanamine
CID 93341356
1-(1,3-benzodioxol-5-yl)-2-tert-butylsulfinylethanamine
CID 64653579
1-(1,3-benzodioxol-5-yl)-4-methylpentane-1,4-diamine
CID 116934734
5-amino-5-(1,3-benzodioxol-5-yl)pentanoic acid
CID 82367144
1-(1,3-benzodioxol-5-yl)-N'-ethyl-N'-propan-2-ylethane-1,2-diamine
CID 43265749

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(1,3-benzodioxol-5-yl)ethane-1,2-diamine?
The IUPAC name of (1S)-1-(1,3-benzodioxol-5-yl)ethane-1,2-diamine (CID 55278725) is (1S)-1-(1,3-benzodioxol-5-yl)ethane-1,2-diamine.
What is the SMILES notation for (1S)-1-(1,3-benzodioxol-5-yl)ethane-1,2-diamine?
The canonical SMILES for (1S)-1-(1,3-benzodioxol-5-yl)ethane-1,2-diamine is NC[C@@H](N)c1ccc2c(c1)OCO2.
What is the InChIKey of (1S)-1-(1,3-benzodioxol-5-yl)ethane-1,2-diamine?
The InChIKey is PXABZCSHNJTEQX-SSDOTTSWSA-N. The full InChI is InChI=1S/C9H12N2O2/c10-4-7(11)6-1-2-8-9(3-6)13-5-12-8/h1-3,7H,4-5,10-11H2/t7-/m1/s1.
What are the key properties of (1S)-1-(1,3-benzodioxol-5-yl)ethane-1,2-diamine?
(1S)-1-(1,3-benzodioxol-5-yl)ethane-1,2-diamine has a molecular weight of 180.21 g/mol, XLogP of 0.37, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(1,3-benzodioxol-5-yl)ethane-1,2-diamine is sourced from PubChem (CID 55278725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).