2-[(7-chloro-1,3-benzodioxol-5-yl)methyl-methylamino]-2-methylpropan-1-ol

C13H18ClNO3 — CID 115640800

IUPAC2-[(7-chloro-1,3-benzodioxol-5-yl)methyl-methylamino]-2-methylpropan-1-ol
SMILESCN(Cc1cc(Cl)c2c(c1)OCO2)C(C)(C)CO
InChIInChI=1S/C13H18ClNO3/c1-13(2,7-16)15(3)6-9-4-10(14)12-11(5-9)17-8-18-12/h4-5,16H,6-8H2,1-3H3
InChIKeyJGKHFPDRAMXJBR-UHFFFAOYSA-N
MW271.74 g/mol
LogP2.27
Rot. Bonds4

About 2-[(7-chloro-1,3-benzodioxol-5-yl)methyl-methylamino]-2-methylpropan-1-ol

2-[(7-chloro-1,3-benzodioxol-5-yl)methyl-methylamino]-2-methylpropan-1-ol (PubChem CID 115640800) has the molecular formula C13H18ClNO3 and a molecular weight of 271.74 g/mol. Its IUPAC name is 2-[(7-chloro-1,3-benzodioxol-5-yl)methyl-methylamino]-2-methylpropan-1-ol.

Molecular Properties

Compound Name2-[(7-chloro-1,3-benzodioxol-5-yl)methyl-methylamino]-2-methylpropan-1-ol
PubChem CID115640800
Molecular FormulaC13H18ClNO3
Molecular Weight271.74 g/mol
Exact Mass271.10
IUPAC Name2-[(7-chloro-1,3-benzodioxol-5-yl)methyl-methylamino]-2-methylpropan-1-ol
SMILESCN(Cc1cc(Cl)c2c(c1)OCO2)C(C)(C)CO
InChIInChI=1S/C13H18ClNO3/c1-13(2,7-16)15(3)6-9-4-10(14)12-11(5-9)17-8-18-12/h4-5,16H,6-8H2,1-3H3
InChIKeyJGKHFPDRAMXJBR-UHFFFAOYSA-N
XLogP2.27
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.74
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(7-chloro-1,3-benzodioxol-5-yl)methyl-methylamino]propan-1-ol
CID 113344617
N-[2-(7-chloro-1,3-benzodioxol-5-yl)ethyl]-2-methylpropan-2-amine
CID 64866851
2-(7-chloro-1,3-benzodioxol-5-yl)-N-methylethanamine
CID 64868326
1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl-ethylamino]-2-methylpropan-2-ol
CID 78964731
1-[(7-chloro-1,3-benzodioxol-5-yl)methylamino]-2-methylpentan-2-ol
CID 106290858
2-[(7-chloro-1,3-benzodioxol-5-yl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79262963
3-[(7-chloro-1,3-benzodioxol-5-yl)methylamino]-N,2,2-trimethylpropanamide
CID 106275702
3-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]-2-methylpropane-1,2-diol
CID 66170058
2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl-methylamino]ethanol
CID 60684036
2-[(7-chloro-1,3-benzodioxol-5-yl)methyl-cyclopropylamino]acetic acid
CID 54945077
2-[4-[(7-chloro-1,3-benzodioxol-5-yl)methylamino]phenyl]ethanol
CID 61236596
(7-chloro-1,3-benzodioxol-5-yl)methyl carbamimidothioate
CID 36523236

Frequently Asked Questions

What is the IUPAC name of 2-[(7-chloro-1,3-benzodioxol-5-yl)methyl-methylamino]-2-methylpropan-1-ol?
The IUPAC name of 2-[(7-chloro-1,3-benzodioxol-5-yl)methyl-methylamino]-2-methylpropan-1-ol (CID 115640800) is 2-[(7-chloro-1,3-benzodioxol-5-yl)methyl-methylamino]-2-methylpropan-1-ol.
What is the SMILES notation for 2-[(7-chloro-1,3-benzodioxol-5-yl)methyl-methylamino]-2-methylpropan-1-ol?
The canonical SMILES for 2-[(7-chloro-1,3-benzodioxol-5-yl)methyl-methylamino]-2-methylpropan-1-ol is CN(Cc1cc(Cl)c2c(c1)OCO2)C(C)(C)CO.
What is the InChIKey of 2-[(7-chloro-1,3-benzodioxol-5-yl)methyl-methylamino]-2-methylpropan-1-ol?
The InChIKey is JGKHFPDRAMXJBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO3/c1-13(2,7-16)15(3)6-9-4-10(14)12-11(5-9)17-8-18-12/h4-5,16H,6-8H2,1-3H3.
What are the key properties of 2-[(7-chloro-1,3-benzodioxol-5-yl)methyl-methylamino]-2-methylpropan-1-ol?
2-[(7-chloro-1,3-benzodioxol-5-yl)methyl-methylamino]-2-methylpropan-1-ol has a molecular weight of 271.74 g/mol, XLogP of 2.27, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7-chloro-1,3-benzodioxol-5-yl)methyl-methylamino]-2-methylpropan-1-ol is sourced from PubChem (CID 115640800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).