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

C14H20ClNO3 — CID 106290858

IUPAC1-[(7-chloro-1,3-benzodioxol-5-yl)methylamino]-2-methylpentan-2-ol
SMILESCCCC(C)(O)CNCc1cc(Cl)c2c(c1)OCO2
InChIInChI=1S/C14H20ClNO3/c1-3-4-14(2,17)8-16-7-10-5-11(15)13-12(6-10)18-9-19-13/h5-6,16-17H,3-4,7-9H2,1-2H3
InChIKeyAQEPWILRPVXCIB-UHFFFAOYSA-N
MW285.77 g/mol
LogP2.71
Rot. Bonds6

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

1-[(7-chloro-1,3-benzodioxol-5-yl)methylamino]-2-methylpentan-2-ol (PubChem CID 106290858) has the molecular formula C14H20ClNO3 and a molecular weight of 285.77 g/mol. Its IUPAC name is 1-[(7-chloro-1,3-benzodioxol-5-yl)methylamino]-2-methylpentan-2-ol.

Molecular Properties

Compound Name1-[(7-chloro-1,3-benzodioxol-5-yl)methylamino]-2-methylpentan-2-ol
PubChem CID106290858
Molecular FormulaC14H20ClNO3
Molecular Weight285.77 g/mol
Exact Mass285.11
IUPAC Name1-[(7-chloro-1,3-benzodioxol-5-yl)methylamino]-2-methylpentan-2-ol
SMILESCCCC(C)(O)CNCc1cc(Cl)c2c(c1)OCO2
InChIInChI=1S/C14H20ClNO3/c1-3-4-14(2,17)8-16-7-10-5-11(15)13-12(6-10)18-9-19-13/h5-6,16-17H,3-4,7-9H2,1-2H3
InChIKeyAQEPWILRPVXCIB-UHFFFAOYSA-N
XLogP2.71
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.77
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]-2-methylpropane-1,2-diol
CID 66170058
3-[(7-chloro-1,3-benzodioxol-5-yl)methylamino]-N,2,2-trimethylpropanamide
CID 106275702
N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]octan-1-amine
CID 78911417
N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-1-(4-methylcyclohexyl)methanamine
CID 63464221
N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-2-ethylhexan-1-amine
CID 43216994
3-[(7-chloro-1,3-benzodioxol-5-yl)methylamino]propanoic acid
CID 43143716
1-(1,3-benzodioxol-5-ylmethylamino)-2-methylbutan-2-ol
CID 65107806
4-[[(7-chloro-1,3-benzodioxol-5-yl)methylamino]methyl]cyclohexan-1-ol
CID 106126426
N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-N',N',2,2-tetramethylpropane-1,3-diamine
CID 43217055
N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-1-(3-chloro-4-fluorophenyl)methanamine
CID 62539077
1-(7-chloro-1,3-benzodioxol-5-yl)-N-[(1-methylpyrazol-4-yl)methyl]methanamine
CID 61350794
1-[[(7-chloro-1,3-benzodioxol-5-yl)methylamino]methyl]cycloheptan-1-ol
CID 65123381

Frequently Asked Questions

What is the IUPAC name of 1-[(7-chloro-1,3-benzodioxol-5-yl)methylamino]-2-methylpentan-2-ol?
The IUPAC name of 1-[(7-chloro-1,3-benzodioxol-5-yl)methylamino]-2-methylpentan-2-ol (CID 106290858) is 1-[(7-chloro-1,3-benzodioxol-5-yl)methylamino]-2-methylpentan-2-ol.
What is the SMILES notation for 1-[(7-chloro-1,3-benzodioxol-5-yl)methylamino]-2-methylpentan-2-ol?
The canonical SMILES for 1-[(7-chloro-1,3-benzodioxol-5-yl)methylamino]-2-methylpentan-2-ol is CCCC(C)(O)CNCc1cc(Cl)c2c(c1)OCO2.
What is the InChIKey of 1-[(7-chloro-1,3-benzodioxol-5-yl)methylamino]-2-methylpentan-2-ol?
The InChIKey is AQEPWILRPVXCIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClNO3/c1-3-4-14(2,17)8-16-7-10-5-11(15)13-12(6-10)18-9-19-13/h5-6,16-17H,3-4,7-9H2,1-2H3.
What are the key properties of 1-[(7-chloro-1,3-benzodioxol-5-yl)methylamino]-2-methylpentan-2-ol?
1-[(7-chloro-1,3-benzodioxol-5-yl)methylamino]-2-methylpentan-2-ol has a molecular weight of 285.77 g/mol, XLogP of 2.71, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(7-chloro-1,3-benzodioxol-5-yl)methylamino]-2-methylpentan-2-ol is sourced from PubChem (CID 106290858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).