3-[(7-methoxy-1,3-benzodioxol-5-yl)methylamino]-2,2-dimethylpropan-1-ol

C14H21NO4 — CID 115745067

IUPAC3-[(7-methoxy-1,3-benzodioxol-5-yl)methylamino]-2,2-dimethylpropan-1-ol
SMILESCOc1cc(CNCC(C)(C)CO)cc2c1OCO2
InChIInChI=1S/C14H21NO4/c1-14(2,8-16)7-15-6-10-4-11(17-3)13-12(5-10)18-9-19-13/h4-5,15-16H,6-9H2,1-3H3
InChIKeyKASQPCSCZHJXAV-UHFFFAOYSA-N
MW267.32 g/mol
LogP1.53
Rot. Bonds6

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

3-[(7-methoxy-1,3-benzodioxol-5-yl)methylamino]-2,2-dimethylpropan-1-ol (PubChem CID 115745067) has the molecular formula C14H21NO4 and a molecular weight of 267.32 g/mol. Its IUPAC name is 3-[(7-methoxy-1,3-benzodioxol-5-yl)methylamino]-2,2-dimethylpropan-1-ol.

Molecular Properties

Compound Name3-[(7-methoxy-1,3-benzodioxol-5-yl)methylamino]-2,2-dimethylpropan-1-ol
PubChem CID115745067
Molecular FormulaC14H21NO4
Molecular Weight267.32 g/mol
Exact Mass267.15
IUPAC Name3-[(7-methoxy-1,3-benzodioxol-5-yl)methylamino]-2,2-dimethylpropan-1-ol
SMILESCOc1cc(CNCC(C)(C)CO)cc2c1OCO2
InChIInChI=1S/C14H21NO4/c1-14(2,8-16)7-15-6-10-4-11(17-3)13-12(5-10)18-9-19-13/h4-5,15-16H,6-9H2,1-3H3
InChIKeyKASQPCSCZHJXAV-UHFFFAOYSA-N
XLogP1.53
TPSA59.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.32
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-2,2-dimethylbutan-1-amine
CID 103460586
N'-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-N,N,2,2-tetramethylpropane-1,3-diamine
CID 60590100
N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-2,2-dimethylpropan-1-amine
CID 115592517
2-[(7-methoxy-1,3-benzodioxol-5-yl)methylamino]ethanol
CID 115572492
N,N'-bis[(7-methoxy-1,3-benzodioxol-5-yl)methyl]propane-1,3-diamine
CID 134686709
N,N'-bis[(7-methoxy-1,3-benzodioxol-5-yl)methyl]heptane-1,7-diamine
CID 53484108
4-[[(3-hydroxy-2,2-dimethylpropyl)amino]methyl]-2,6-dimethoxyphenol
CID 115359239
N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2,2-dimethylpropan-1-amine
CID 61166639
N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-3-methylbut-2-en-1-amine
CID 103528019
N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]prop-2-en-1-amine
CID 115572023
N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-2,4,4-trimethylpentan-2-amine
CID 115581271
4-[[(7-methoxy-1,3-benzodioxol-5-yl)methylamino]methyl]cyclohexan-1-ol
CID 106124710

Frequently Asked Questions

What is the IUPAC name of 3-[(7-methoxy-1,3-benzodioxol-5-yl)methylamino]-2,2-dimethylpropan-1-ol?
The IUPAC name of 3-[(7-methoxy-1,3-benzodioxol-5-yl)methylamino]-2,2-dimethylpropan-1-ol (CID 115745067) is 3-[(7-methoxy-1,3-benzodioxol-5-yl)methylamino]-2,2-dimethylpropan-1-ol.
What is the SMILES notation for 3-[(7-methoxy-1,3-benzodioxol-5-yl)methylamino]-2,2-dimethylpropan-1-ol?
The canonical SMILES for 3-[(7-methoxy-1,3-benzodioxol-5-yl)methylamino]-2,2-dimethylpropan-1-ol is COc1cc(CNCC(C)(C)CO)cc2c1OCO2.
What is the InChIKey of 3-[(7-methoxy-1,3-benzodioxol-5-yl)methylamino]-2,2-dimethylpropan-1-ol?
The InChIKey is KASQPCSCZHJXAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO4/c1-14(2,8-16)7-15-6-10-4-11(17-3)13-12(5-10)18-9-19-13/h4-5,15-16H,6-9H2,1-3H3.
What are the key properties of 3-[(7-methoxy-1,3-benzodioxol-5-yl)methylamino]-2,2-dimethylpropan-1-ol?
3-[(7-methoxy-1,3-benzodioxol-5-yl)methylamino]-2,2-dimethylpropan-1-ol has a molecular weight of 267.32 g/mol, XLogP of 1.53, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(7-methoxy-1,3-benzodioxol-5-yl)methylamino]-2,2-dimethylpropan-1-ol is sourced from PubChem (CID 115745067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).