N-(1,3-benzodioxol-4-ylmethyl)-3-methylbut-3-en-1-amine

C13H17NO2 — CID 114472123

IUPACN-(1,3-benzodioxol-4-ylmethyl)-3-methylbut-3-en-1-amine
SMILESC=C(C)CCNCc1cccc2c1OCO2
InChIInChI=1S/C13H17NO2/c1-10(2)6-7-14-8-11-4-3-5-12-13(11)16-9-15-12/h3-5,14H,1,6-9H2,2H3
InChIKeyJCYDJKLCHZMALU-UHFFFAOYSA-N
MW219.28 g/mol
LogP2.47
Rot. Bonds5

About N-(1,3-benzodioxol-4-ylmethyl)-3-methylbut-3-en-1-amine

N-(1,3-benzodioxol-4-ylmethyl)-3-methylbut-3-en-1-amine (PubChem CID 114472123) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is N-(1,3-benzodioxol-4-ylmethyl)-3-methylbut-3-en-1-amine.

Molecular Properties

Compound NameN-(1,3-benzodioxol-4-ylmethyl)-3-methylbut-3-en-1-amine
PubChem CID114472123
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC NameN-(1,3-benzodioxol-4-ylmethyl)-3-methylbut-3-en-1-amine
SMILESC=C(C)CCNCc1cccc2c1OCO2
InChIInChI=1S/C13H17NO2/c1-10(2)6-7-14-8-11-4-3-5-12-13(11)16-9-15-12/h3-5,14H,1,6-9H2,2H3
InChIKeyJCYDJKLCHZMALU-UHFFFAOYSA-N
XLogP2.47
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N'-(1,3-benzodioxol-4-ylmethyl)ethane-1,2-diamine
CID 60888930
N-(1,3-benzodioxol-4-ylmethyl)-2-propan-2-yloxyethanamine
CID 54957908
N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-2-methylprop-2-en-1-amine
CID 114615881
5-(1,3-benzodioxol-4-ylmethylamino)-2-methylpentan-1-ol
CID 103859505
N-(1,3-benzodioxol-4-ylmethyl)-N'-ethyl-N'-propylethane-1,2-diamine
CID 103720806
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
N-(1,3-benzodioxol-4-ylmethyl)-2-methylsulfanylpropan-1-amine
CID 115757681
3-methyl-N-(naphthalen-1-ylmethyl)but-3-en-1-amine
CID 114472242
N-(1,3-benzodioxol-4-ylmethyl)-1-(4-ethylcyclohexyl)methanamine
CID 63451647
1-(1,3-benzodioxol-4-ylmethyl)-3-propylthiourea
CID 75416671
2-(1,3-benzodioxol-4-ylmethylamino)-1-cyclopropylethanol
CID 55172551

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-4-ylmethyl)-3-methylbut-3-en-1-amine?
The IUPAC name of N-(1,3-benzodioxol-4-ylmethyl)-3-methylbut-3-en-1-amine (CID 114472123) is N-(1,3-benzodioxol-4-ylmethyl)-3-methylbut-3-en-1-amine.
What is the SMILES notation for N-(1,3-benzodioxol-4-ylmethyl)-3-methylbut-3-en-1-amine?
The canonical SMILES for N-(1,3-benzodioxol-4-ylmethyl)-3-methylbut-3-en-1-amine is C=C(C)CCNCc1cccc2c1OCO2.
What is the InChIKey of N-(1,3-benzodioxol-4-ylmethyl)-3-methylbut-3-en-1-amine?
The InChIKey is JCYDJKLCHZMALU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2/c1-10(2)6-7-14-8-11-4-3-5-12-13(11)16-9-15-12/h3-5,14H,1,6-9H2,2H3.
What are the key properties of N-(1,3-benzodioxol-4-ylmethyl)-3-methylbut-3-en-1-amine?
N-(1,3-benzodioxol-4-ylmethyl)-3-methylbut-3-en-1-amine has a molecular weight of 219.28 g/mol, XLogP of 2.47, 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-4-ylmethyl)-3-methylbut-3-en-1-amine is sourced from PubChem (CID 114472123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).