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

C14H21NO2 — CID 43202757

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-methylpentan-1-amine
SMILESCCCC(C)CNCc1ccc2c(c1)OCO2
InChIInChI=1S/C14H21NO2/c1-3-4-11(2)8-15-9-12-5-6-13-14(7-12)17-10-16-13/h5-7,11,15H,3-4,8-10H2,1-2H3
InChIKeyGFPPYRWWGKUTCZ-UHFFFAOYSA-N
MW235.33 g/mol
LogP2.94
Rot. Bonds6

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

N-(1,3-benzodioxol-5-ylmethyl)-2-methylpentan-1-amine (PubChem CID 43202757) 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-1-amine.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-methylpentan-1-amine
PubChem CID43202757
Molecular FormulaC14H21NO2
Molecular Weight235.33 g/mol
Exact Mass235.16
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-methylpentan-1-amine
SMILESCCCC(C)CNCc1ccc2c(c1)OCO2
InChIInChI=1S/C14H21NO2/c1-3-4-11(2)8-15-9-12-5-6-13-14(7-12)17-10-16-13/h5-7,11,15H,3-4,8-10H2,1-2H3
InChIKeyGFPPYRWWGKUTCZ-UHFFFAOYSA-N
XLogP2.94
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(1,3-benzodioxol-5-ylmethylamino)-2-methylpropan-1-ol
CID 65034367
2-(1,3-benzodioxol-5-yl)-N-(1,3-benzodioxol-5-ylmethyl)propan-1-amine
CID 67559257
1-N-(1,3-benzodioxol-5-ylmethyl)-3-methylbutane-1,2-diamine
CID 83960574
N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-methylpentan-1-amine
CID 43093927
N-(1,3-benzodioxol-5-ylmethyl)-1-(4-ethylphenyl)methanamine;hydrobromide
CID 75531515
N-(1,3-benzodioxol-5-ylmethyl)butan-1-amine
CID 4721993
1-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-N,2-N-dimethylpropane-1,2-diamine
CID 54913044
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)-2-methylpropan-1-ol
CID 65034213
1-(1,3-benzodioxol-5-ylmethylamino)-3-butoxypropan-2-ol
CID 107262785
(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)propan-2-ol
CID 29187822
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-methylpropan-1-amine
CID 58080614
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)ethanamine
CID 3710308

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-methylpentan-1-amine?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-methylpentan-1-amine (CID 43202757) is N-(1,3-benzodioxol-5-ylmethyl)-2-methylpentan-1-amine.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-methylpentan-1-amine?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-methylpentan-1-amine is CCCC(C)CNCc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-methylpentan-1-amine?
The InChIKey is GFPPYRWWGKUTCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2/c1-3-4-11(2)8-15-9-12-5-6-13-14(7-12)17-10-16-13/h5-7,11,15H,3-4,8-10H2,1-2H3.
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-methylpentan-1-amine?
N-(1,3-benzodioxol-5-ylmethyl)-2-methylpentan-1-amine has a molecular weight of 235.33 g/mol, XLogP of 2.94, 6 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-1-amine is sourced from PubChem (CID 43202757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).