3-(1,3-benzodioxol-4-yl)-2-methylidenepentan-1-amine

C13H17NO2 — CID 67852886

IUPAC3-(1,3-benzodioxol-4-yl)-2-methylidenepentan-1-amine
SMILESC=C(CN)C(CC)c1cccc2c1OCO2
InChIInChI=1S/C13H17NO2/c1-3-10(9(2)7-14)11-5-4-6-12-13(11)16-8-15-12/h4-6,10H,2-3,7-8,14H2,1H3
InChIKeyQRQFDMVWXAHZBS-UHFFFAOYSA-N
MW219.28 g/mol
LogP2.42
Rot. Bonds4

About 3-(1,3-benzodioxol-4-yl)-2-methylidenepentan-1-amine

3-(1,3-benzodioxol-4-yl)-2-methylidenepentan-1-amine (PubChem CID 67852886) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-4-yl)-2-methylidenepentan-1-amine.

Molecular Properties

Compound Name3-(1,3-benzodioxol-4-yl)-2-methylidenepentan-1-amine
PubChem CID67852886
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Name3-(1,3-benzodioxol-4-yl)-2-methylidenepentan-1-amine
SMILESC=C(CN)C(CC)c1cccc2c1OCO2
InChIInChI=1S/C13H17NO2/c1-3-10(9(2)7-14)11-5-4-6-12-13(11)16-8-15-12/h4-6,10H,2-3,7-8,14H2,1H3
InChIKeyQRQFDMVWXAHZBS-UHFFFAOYSA-N
XLogP2.42
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-(1,3-benzodioxol-4-yl)propan-1-amine
CID 55283444
(1R)-1-(1,3-benzodioxol-4-yl)propan-1-amine;hydrochloride
CID 171205176
(1R,2S)-1-amino-1-(1,3-benzodioxol-4-yl)-3-methylpentan-2-ol;hydrochloride
CID 171264923
(2R)-2-amino-2-(1,3-benzodioxol-4-yl)ethanol
CID 66513528
(2S)-2-amino-2-(1,3-benzodioxol-4-yl)ethanol
CID 55277961
(2R)-2-(1,3-benzodioxol-4-yl)-3-hydroxypropanoic acid
CID 57281930
2-(1,3-benzodioxol-4-yl)octanamide;hydrochloride
CID 139684216
(1S)-1-(1,3-benzodioxol-4-yl)propane-1,3-diamine;hydrochloride
CID 171224743
(3R)-3-amino-3-(1,3-benzodioxol-4-yl)-2,2-dimethylpropan-1-ol
CID 131279088
ethyl (3R)-3-amino-3-(1,3-benzodioxol-4-yl)-2-fluoropropanoate;hydrochloride
CID 171244023
1-[2-(1,3-benzodioxol-4-yl)butyl]cyclopropan-1-amine
CID 83911793
(1R)-1-(1,3-benzodioxol-4-yl)-2,2-difluoroethanamine
CID 130692389

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-4-yl)-2-methylidenepentan-1-amine?
The IUPAC name of 3-(1,3-benzodioxol-4-yl)-2-methylidenepentan-1-amine (CID 67852886) is 3-(1,3-benzodioxol-4-yl)-2-methylidenepentan-1-amine.
What is the SMILES notation for 3-(1,3-benzodioxol-4-yl)-2-methylidenepentan-1-amine?
The canonical SMILES for 3-(1,3-benzodioxol-4-yl)-2-methylidenepentan-1-amine is C=C(CN)C(CC)c1cccc2c1OCO2.
What is the InChIKey of 3-(1,3-benzodioxol-4-yl)-2-methylidenepentan-1-amine?
The InChIKey is QRQFDMVWXAHZBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2/c1-3-10(9(2)7-14)11-5-4-6-12-13(11)16-8-15-12/h4-6,10H,2-3,7-8,14H2,1H3.
What are the key properties of 3-(1,3-benzodioxol-4-yl)-2-methylidenepentan-1-amine?
3-(1,3-benzodioxol-4-yl)-2-methylidenepentan-1-amine has a molecular weight of 219.28 g/mol, XLogP of 2.42, 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-4-yl)-2-methylidenepentan-1-amine is sourced from PubChem (CID 67852886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).