1-(6-chloro-1,3-benzodioxol-4-yl)-2-methylpropan-2-amine

C11H14ClNO2 — CID 117327780

IUPAC1-(6-chloro-1,3-benzodioxol-4-yl)-2-methylpropan-2-amine
SMILESCC(C)(N)Cc1cc(Cl)cc2c1OCO2
InChIInChI=1S/C11H14ClNO2/c1-11(2,13)5-7-3-8(12)4-9-10(7)15-6-14-9/h3-4H,5-6,13H2,1-2H3
InChIKeyOWSVSDHPYPBDPQ-UHFFFAOYSA-N
MW227.69 g/mol
LogP2.35
Rot. Bonds2

About 1-(6-chloro-1,3-benzodioxol-4-yl)-2-methylpropan-2-amine

1-(6-chloro-1,3-benzodioxol-4-yl)-2-methylpropan-2-amine (PubChem CID 117327780) has the molecular formula C11H14ClNO2 and a molecular weight of 227.69 g/mol. Its IUPAC name is 1-(6-chloro-1,3-benzodioxol-4-yl)-2-methylpropan-2-amine.

Molecular Properties

Compound Name1-(6-chloro-1,3-benzodioxol-4-yl)-2-methylpropan-2-amine
PubChem CID117327780
Molecular FormulaC11H14ClNO2
Molecular Weight227.69 g/mol
Exact Mass227.07
IUPAC Name1-(6-chloro-1,3-benzodioxol-4-yl)-2-methylpropan-2-amine
SMILESCC(C)(N)Cc1cc(Cl)cc2c1OCO2
InChIInChI=1S/C11H14ClNO2/c1-11(2,13)5-7-3-8(12)4-9-10(7)15-6-14-9/h3-4H,5-6,13H2,1-2H3
InChIKeyOWSVSDHPYPBDPQ-UHFFFAOYSA-N
XLogP2.35
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.69
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-tert-butyl-6-chloro-1,3-benzodioxole
CID 58363516
2-methyl-1-(7-methyl-1,3-benzodioxol-5-yl)propan-2-amine
CID 117296103
2-methyl-1-(7-methyl-2,3-dihydro-1,4-benzodioxin-5-yl)propan-2-amine
CID 117316768
1-(6-chloro-1,3-benzodioxol-4-yl)ethanamine
CID 58707338
1-(5-chloro-6-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)-2-methylpropan-2-amine
CID 117392742
5-(2-amino-2-methylpropyl)-1,3-benzodioxol-4-ol
CID 117298709
1-(6-bromo-5-fluoro-1,3-benzodioxol-4-yl)-2-methylpropan-2-amine
CID 117468385
3-(6-chloro-1,3-benzodioxol-4-yl)-3-methylbutanoic acid
CID 117394870
1-(4-methoxy-1,3-benzodioxol-5-yl)-2-methylpropan-2-amine
CID 117319983
4-[(6-chloro-1,3-benzodioxol-4-yl)methyl]piperidine
CID 117387532
1-(7-chlorospiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-8-yl)-2-methylpropan-2-amine
CID 117452697
ethyl 2-(6-chloro-1,3-benzodioxol-4-yl)-2-hydroxyacetate
CID 117400231

Frequently Asked Questions

What is the IUPAC name of 1-(6-chloro-1,3-benzodioxol-4-yl)-2-methylpropan-2-amine?
The IUPAC name of 1-(6-chloro-1,3-benzodioxol-4-yl)-2-methylpropan-2-amine (CID 117327780) is 1-(6-chloro-1,3-benzodioxol-4-yl)-2-methylpropan-2-amine.
What is the SMILES notation for 1-(6-chloro-1,3-benzodioxol-4-yl)-2-methylpropan-2-amine?
The canonical SMILES for 1-(6-chloro-1,3-benzodioxol-4-yl)-2-methylpropan-2-amine is CC(C)(N)Cc1cc(Cl)cc2c1OCO2.
What is the InChIKey of 1-(6-chloro-1,3-benzodioxol-4-yl)-2-methylpropan-2-amine?
The InChIKey is OWSVSDHPYPBDPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClNO2/c1-11(2,13)5-7-3-8(12)4-9-10(7)15-6-14-9/h3-4H,5-6,13H2,1-2H3.
What are the key properties of 1-(6-chloro-1,3-benzodioxol-4-yl)-2-methylpropan-2-amine?
1-(6-chloro-1,3-benzodioxol-4-yl)-2-methylpropan-2-amine has a molecular weight of 227.69 g/mol, XLogP of 2.35, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-chloro-1,3-benzodioxol-4-yl)-2-methylpropan-2-amine is sourced from PubChem (CID 117327780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).