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

C13H19NO2 — CID 171532357

IUPAC3-(1,3-benzodioxol-5-yl)-N-methylpentan-2-amine
SMILESCCC(c1ccc2c(c1)OCO2)C(C)NC
InChIInChI=1S/C13H19NO2/c1-4-11(9(2)14-3)10-5-6-12-13(7-10)16-8-15-12/h5-7,9,11,14H,4,8H2,1-3H3
InChIKeySHIRVFIHWADWDN-UHFFFAOYSA-N
MW221.30 g/mol
LogP2.52
Rot. Bonds4

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

3-(1,3-benzodioxol-5-yl)-N-methylpentan-2-amine (PubChem CID 171532357) has the molecular formula C13H19NO2 and a molecular weight of 221.30 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-N-methylpentan-2-amine.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-N-methylpentan-2-amine
PubChem CID171532357
Molecular FormulaC13H19NO2
Molecular Weight221.30 g/mol
Exact Mass221.14
IUPAC Name3-(1,3-benzodioxol-5-yl)-N-methylpentan-2-amine
SMILESCCC(c1ccc2c(c1)OCO2)C(C)NC
InChIInChI=1S/C13H19NO2/c1-4-11(9(2)14-3)10-5-6-12-13(7-10)16-8-15-12/h5-7,9,11,14H,4,8H2,1-3H3
InChIKeySHIRVFIHWADWDN-UHFFFAOYSA-N
XLogP2.52
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S,3R)-3-(1,3-benzodioxol-5-yl)-4-fluoro-N-methylbutan-2-amine
CID 171532345
1-(1,3-benzodioxol-5-yl)-N-methylethanamine
CID 6424509
1-[(2S,3R)-3-(1,3-benzodioxol-5-yl)pentan-2-yl]azetidine
CID 171532336
5-(1-chloro-4-methylpentan-3-yl)-1,3-benzodioxole
CID 82084566
1-(1,3-benzodioxol-5-yl)-2-chloro-N-methylethanamine
CID 116952586
1-(1,3-benzodioxol-5-yl)-1-N-methylpropane-1,2-diamine
CID 116948054
4-(1,3-benzodioxol-5-yl)-2-methyl-4-(methylamino)butanoic acid
CID 116953624
(1S)-1-(1,3-benzodioxol-5-yl)-N-chloroethanamine
CID 118697739
N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-bromobutanamide
CID 62855008
2-(1,3-benzodioxol-5-yl)propan-1-ol
CID 82075044
N-[1-(1,3-benzodioxol-5-yl)-2-fluoroethyl]propan-2-amine
CID 83823329
1-(1,3-benzodioxol-5-yl)-N-methyl-2-propan-2-ylsulfonylethanamine
CID 64674417

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-N-methylpentan-2-amine?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-N-methylpentan-2-amine (CID 171532357) is 3-(1,3-benzodioxol-5-yl)-N-methylpentan-2-amine.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-N-methylpentan-2-amine?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-N-methylpentan-2-amine is CCC(c1ccc2c(c1)OCO2)C(C)NC.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-N-methylpentan-2-amine?
The InChIKey is SHIRVFIHWADWDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2/c1-4-11(9(2)14-3)10-5-6-12-13(7-10)16-8-15-12/h5-7,9,11,14H,4,8H2,1-3H3.
What are the key properties of 3-(1,3-benzodioxol-5-yl)-N-methylpentan-2-amine?
3-(1,3-benzodioxol-5-yl)-N-methylpentan-2-amine has a molecular weight of 221.30 g/mol, XLogP of 2.52, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-N-methylpentan-2-amine is sourced from PubChem (CID 171532357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).