N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-3-methylbut-2-en-1-amine

C14H19NO3 — CID 103528019

IUPACN-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-3-methylbut-2-en-1-amine
SMILESCOc1cc(CNCC=C(C)C)cc2c1OCO2
InChIInChI=1S/C14H19NO3/c1-10(2)4-5-15-8-11-6-12(16-3)14-13(7-11)17-9-18-14/h4,6-7,15H,5,8-9H2,1-3H3
InChIKeyUWDSIVOCRUIJOP-UHFFFAOYSA-N
MW249.31 g/mol
LogP2.48
Rot. Bonds5

About N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-3-methylbut-2-en-1-amine

N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-3-methylbut-2-en-1-amine (PubChem CID 103528019) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-3-methylbut-2-en-1-amine.

Molecular Properties

Compound NameN-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-3-methylbut-2-en-1-amine
PubChem CID103528019
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC NameN-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-3-methylbut-2-en-1-amine
SMILESCOc1cc(CNCC=C(C)C)cc2c1OCO2
InChIInChI=1S/C14H19NO3/c1-10(2)4-5-15-8-11-6-12(16-3)14-13(7-11)17-9-18-14/h4,6-7,15H,5,8-9H2,1-3H3
InChIKeyUWDSIVOCRUIJOP-UHFFFAOYSA-N
XLogP2.48
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]prop-2-en-1-amine
CID 115572023
2-[(7-methoxy-1,3-benzodioxol-5-yl)methylamino]ethanol
CID 115572492
N,N'-bis[(7-methoxy-1,3-benzodioxol-5-yl)methyl]propane-1,3-diamine
CID 134686709
N,N'-bis[(7-methoxy-1,3-benzodioxol-5-yl)methyl]heptane-1,7-diamine
CID 53484108
4-[[(7-methoxy-1,3-benzodioxol-5-yl)methylamino]methyl]cyclohexan-1-ol
CID 106124710
N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-2,2-dimethylpropan-1-amine
CID 115592517
3-[(7-methoxy-1,3-benzodioxol-5-yl)methylamino]-2,2-dimethylpropan-1-ol
CID 115745067
N',N'-diethyl-N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]ethane-1,2-diamine
CID 115574436
4-methoxy-N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]butan-1-amine
CID 115608350
N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-2,2-dimethylbutan-1-amine
CID 103460586
N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-1-(3-methylcyclopentyl)methanamine
CID 107411697
N'-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-N,N,2,2-tetramethylpropane-1,3-diamine
CID 60590100

Frequently Asked Questions

What is the IUPAC name of N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-3-methylbut-2-en-1-amine?
The IUPAC name of N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-3-methylbut-2-en-1-amine (CID 103528019) is N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-3-methylbut-2-en-1-amine.
What is the SMILES notation for N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-3-methylbut-2-en-1-amine?
The canonical SMILES for N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-3-methylbut-2-en-1-amine is COc1cc(CNCC=C(C)C)cc2c1OCO2.
What is the InChIKey of N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-3-methylbut-2-en-1-amine?
The InChIKey is UWDSIVOCRUIJOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3/c1-10(2)4-5-15-8-11-6-12(16-3)14-13(7-11)17-9-18-14/h4,6-7,15H,5,8-9H2,1-3H3.
What are the key properties of N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-3-methylbut-2-en-1-amine?
N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-3-methylbut-2-en-1-amine has a molecular weight of 249.31 g/mol, XLogP of 2.48, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-3-methylbut-2-en-1-amine is sourced from PubChem (CID 103528019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).