2-(1,3-benzodioxol-4-ylmethylamino)-2-methylpentan-1-ol

C14H21NO3 — CID 111432902

IUPAC2-(1,3-benzodioxol-4-ylmethylamino)-2-methylpentan-1-ol
SMILESCCCC(C)(CO)NCc1cccc2c1OCO2
InChIInChI=1S/C14H21NO3/c1-3-7-14(2,9-16)15-8-11-5-4-6-12-13(11)18-10-17-12/h4-6,15-16H,3,7-10H2,1-2H3
InChIKeyUIPHRUINGKJGAA-UHFFFAOYSA-N
MW251.33 g/mol
LogP2.06
Rot. Bonds6

About 2-(1,3-benzodioxol-4-ylmethylamino)-2-methylpentan-1-ol

2-(1,3-benzodioxol-4-ylmethylamino)-2-methylpentan-1-ol (PubChem CID 111432902) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-4-ylmethylamino)-2-methylpentan-1-ol.

Molecular Properties

Compound Name2-(1,3-benzodioxol-4-ylmethylamino)-2-methylpentan-1-ol
PubChem CID111432902
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Name2-(1,3-benzodioxol-4-ylmethylamino)-2-methylpentan-1-ol
SMILESCCCC(C)(CO)NCc1cccc2c1OCO2
InChIInChI=1S/C14H21NO3/c1-3-7-14(2,9-16)15-8-11-5-4-6-12-13(11)18-10-17-12/h4-6,15-16H,3,7-10H2,1-2H3
InChIKeyUIPHRUINGKJGAA-UHFFFAOYSA-N
XLogP2.06
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1,3-benzodioxol-4-ylmethylamino)-2-(hydroxymethyl)propane-1,3-diol
CID 107850799
3-(1,3-benzodioxol-4-ylmethylamino)-2,3-dimethylbutan-2-ol
CID 114155406
3-(1,3-benzodioxol-4-ylmethylamino)-2,2-dimethylpropan-1-ol
CID 81412255
2-methyl-2-[(2-methylphenyl)methylamino]pentan-1-ol
CID 111432021
4-(1,3-benzodioxol-4-ylmethylamino)-3,3-dimethylbutan-1-ol
CID 103708055
N-(1,3-benzodioxol-4-ylmethyl)-2,2-dimethylpropanamide
CID 61149994
(3S)-3-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)-4-methoxy-3-methylbutan-1-ol
CID 97086982
N-(1,3-benzodioxol-4-ylmethyl)-4-propylaniline
CID 43583678
3-(1,3-benzodioxol-4-ylmethylamino)-2,2-difluoropropan-1-ol
CID 113462710
1-(1,3-benzodioxol-4-yl)-N-ethoxymethanamine
CID 82710463
(2R)-2-(1,3-benzodioxol-4-ylmethylamino)propan-1-ol
CID 93187645
N-(1,3-benzodioxol-4-ylmethyl)-3,3-dimethylbutan-2-amine
CID 115623154

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-4-ylmethylamino)-2-methylpentan-1-ol?
The IUPAC name of 2-(1,3-benzodioxol-4-ylmethylamino)-2-methylpentan-1-ol (CID 111432902) is 2-(1,3-benzodioxol-4-ylmethylamino)-2-methylpentan-1-ol.
What is the SMILES notation for 2-(1,3-benzodioxol-4-ylmethylamino)-2-methylpentan-1-ol?
The canonical SMILES for 2-(1,3-benzodioxol-4-ylmethylamino)-2-methylpentan-1-ol is CCCC(C)(CO)NCc1cccc2c1OCO2.
What is the InChIKey of 2-(1,3-benzodioxol-4-ylmethylamino)-2-methylpentan-1-ol?
The InChIKey is UIPHRUINGKJGAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3/c1-3-7-14(2,9-16)15-8-11-5-4-6-12-13(11)18-10-17-12/h4-6,15-16H,3,7-10H2,1-2H3.
What are the key properties of 2-(1,3-benzodioxol-4-ylmethylamino)-2-methylpentan-1-ol?
2-(1,3-benzodioxol-4-ylmethylamino)-2-methylpentan-1-ol has a molecular weight of 251.33 g/mol, XLogP of 2.06, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-4-ylmethylamino)-2-methylpentan-1-ol is sourced from PubChem (CID 111432902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).