(1R)-1-(6-chloro-1,3-benzodioxol-5-yl)prop-2-en-1-amine

C10H10ClNO2 — CID 131223734

IUPAC(1R)-1-(6-chloro-1,3-benzodioxol-5-yl)prop-2-en-1-amine
SMILESC=C[C@@H](N)c1cc2c(cc1Cl)OCO2
InChIInChI=1S/C10H10ClNO2/c1-2-8(12)6-3-9-10(4-7(6)11)14-5-13-9/h2-4,8H,1,5,12H2/t8-/m1/s1
InChIKeyKIFPAFUOUOBBOL-MRVPVSSYSA-N
MW211.65 g/mol
LogP2.25
Rot. Bonds2

About (1R)-1-(6-chloro-1,3-benzodioxol-5-yl)prop-2-en-1-amine

(1R)-1-(6-chloro-1,3-benzodioxol-5-yl)prop-2-en-1-amine (PubChem CID 131223734) has the molecular formula C10H10ClNO2 and a molecular weight of 211.65 g/mol. Its IUPAC name is (1R)-1-(6-chloro-1,3-benzodioxol-5-yl)prop-2-en-1-amine.

Molecular Properties

Compound Name(1R)-1-(6-chloro-1,3-benzodioxol-5-yl)prop-2-en-1-amine
PubChem CID131223734
Molecular FormulaC10H10ClNO2
Molecular Weight211.65 g/mol
Exact Mass211.04
IUPAC Name(1R)-1-(6-chloro-1,3-benzodioxol-5-yl)prop-2-en-1-amine
SMILESC=C[C@@H](N)c1cc2c(cc1Cl)OCO2
InChIInChI=1S/C10H10ClNO2/c1-2-8(12)6-3-9-10(4-7(6)11)14-5-13-9/h2-4,8H,1,5,12H2/t8-/m1/s1
InChIKeyKIFPAFUOUOBBOL-MRVPVSSYSA-N
XLogP2.25
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.65
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1R)-1-(6-bromo-1,3-benzodioxol-5-yl)prop-2-en-1-amine
CID 131174604
1-(6-methyl-1,3-benzodioxol-5-yl)prop-2-en-1-amine
CID 83636881
(1R)-1-(6-chloro-1,3-benzodioxol-5-yl)pent-4-en-1-amine;hydrochloride
CID 171215162
(1R)-1-(6-chloro-1,3-benzodioxol-5-yl)propan-1-amine;hydrochloride
CID 171215133
(1R)-1-(6-chloro-1,3-benzodioxol-5-yl)-2,2,3,3,3-pentafluoropropan-1-amine
CID 171312703
(1R)-1-(6-chloro-1,3-benzodioxol-5-yl)-4-methylpentan-1-amine;hydrochloride
CID 171215167
methyl (2S)-2-amino-2-(6-chloro-1,3-benzodioxol-5-yl)acetate
CID 131278092
(1R,2S)-2-amino-2-(6-chloro-1,3-benzodioxol-5-yl)-1-cyclopentylethanol
CID 171271354
(S)-(6-chloro-1,3-benzodioxol-5-yl)-thiophen-3-ylmethanamine
CID 171234793
(1R)-1-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethanamine
CID 82758605
1-(6-chloro-1,3-benzodioxol-5-yl)propan-1-ol
CID 83988194
methyl 2-(6-chloro-1,3-benzodioxol-5-yl)-2-hydroxyacetate
CID 22467215

Frequently Asked Questions

What is the IUPAC name of (1R)-1-(6-chloro-1,3-benzodioxol-5-yl)prop-2-en-1-amine?
The IUPAC name of (1R)-1-(6-chloro-1,3-benzodioxol-5-yl)prop-2-en-1-amine (CID 131223734) is (1R)-1-(6-chloro-1,3-benzodioxol-5-yl)prop-2-en-1-amine.
What is the SMILES notation for (1R)-1-(6-chloro-1,3-benzodioxol-5-yl)prop-2-en-1-amine?
The canonical SMILES for (1R)-1-(6-chloro-1,3-benzodioxol-5-yl)prop-2-en-1-amine is C=C[C@@H](N)c1cc2c(cc1Cl)OCO2.
What is the InChIKey of (1R)-1-(6-chloro-1,3-benzodioxol-5-yl)prop-2-en-1-amine?
The InChIKey is KIFPAFUOUOBBOL-MRVPVSSYSA-N. The full InChI is InChI=1S/C10H10ClNO2/c1-2-8(12)6-3-9-10(4-7(6)11)14-5-13-9/h2-4,8H,1,5,12H2/t8-/m1/s1.
What are the key properties of (1R)-1-(6-chloro-1,3-benzodioxol-5-yl)prop-2-en-1-amine?
(1R)-1-(6-chloro-1,3-benzodioxol-5-yl)prop-2-en-1-amine has a molecular weight of 211.65 g/mol, XLogP of 2.25, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-(6-chloro-1,3-benzodioxol-5-yl)prop-2-en-1-amine is sourced from PubChem (CID 131223734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).