N-(1,3-benzodioxol-5-ylmethyl)-2-methylpentan-2-amine

C14H21NO2 — CID 113471614

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-methylpentan-2-amine
SMILESCCCC(C)(C)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C14H21NO2/c1-4-7-14(2,3)15-9-11-5-6-12-13(8-11)17-10-16-12/h5-6,8,15H,4,7,9-10H2,1-3H3
InChIKeyFYDAWUHHRVSSES-UHFFFAOYSA-N
MW235.33 g/mol
LogP3.08
Rot. Bonds5

About N-(1,3-benzodioxol-5-ylmethyl)-2-methylpentan-2-amine

N-(1,3-benzodioxol-5-ylmethyl)-2-methylpentan-2-amine (PubChem CID 113471614) has the molecular formula C14H21NO2 and a molecular weight of 235.33 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-methylpentan-2-amine.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-methylpentan-2-amine
PubChem CID113471614
Molecular FormulaC14H21NO2
Molecular Weight235.33 g/mol
Exact Mass235.16
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-methylpentan-2-amine
SMILESCCCC(C)(C)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C14H21NO2/c1-4-7-14(2,3)15-9-11-5-6-12-13(8-11)17-10-16-12/h5-6,8,15H,4,7,9-10H2,1-3H3
InChIKeyFYDAWUHHRVSSES-UHFFFAOYSA-N
XLogP3.08
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

6-[(2-methylpentan-2-ylamino)methyl]-1,3-benzodioxol-5-ol
CID 115621668
N-(1,3-benzodioxol-5-ylmethyl)butan-1-amine
CID 4721993
N-(1,3-benzodioxol-5-ylmethyl)-2-(tert-butylamino)acetamide
CID 27149961
1,2-bis(1,3-benzodioxol-5-ylmethyl)hydrazine;hydrochloride
CID 54605734
1-(1,3-benzodioxol-5-ylmethylamino)-2-methylbutan-2-ol
CID 65107806
N-(1,3-benzodioxol-5-ylmethyl)-1-(4-ethylphenyl)methanamine;hydrobromide
CID 75531515
4-(1,3-benzodioxol-5-yl)-2-methyl-2-N-propylbutane-1,2-diamine
CID 62066747
3-(1,3-benzodioxol-5-ylmethylamino)-2-methylbutan-2-ol
CID 65332790
1-(1,3-benzodioxol-5-ylmethyl)-3-(2,4,4-trimethylpentan-2-yl)thiourea
CID 8669471
N-[(4-chloro-3-fluorophenyl)methyl]-2-methylpentan-2-amine
CID 115621691
N-(1,3-benzodioxol-5-ylmethyl)-3-methyl-3-(methylamino)butanamide
CID 110838246
2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-2-methylbutan-1-ol
CID 64549119

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-methylpentan-2-amine?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-methylpentan-2-amine (CID 113471614) is N-(1,3-benzodioxol-5-ylmethyl)-2-methylpentan-2-amine.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-methylpentan-2-amine?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-methylpentan-2-amine is CCCC(C)(C)NCc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-methylpentan-2-amine?
The InChIKey is FYDAWUHHRVSSES-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2/c1-4-7-14(2,3)15-9-11-5-6-12-13(8-11)17-10-16-12/h5-6,8,15H,4,7,9-10H2,1-3H3.
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-methylpentan-2-amine?
N-(1,3-benzodioxol-5-ylmethyl)-2-methylpentan-2-amine has a molecular weight of 235.33 g/mol, XLogP of 3.08, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-2-methylpentan-2-amine is sourced from PubChem (CID 113471614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).