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

C12H15NO3 — CID 115572023

IUPACN-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]prop-2-en-1-amine
SMILESC=CCNCc1cc(OC)c2c(c1)OCO2
InChIInChI=1S/C12H15NO3/c1-3-4-13-7-9-5-10(14-2)12-11(6-9)15-8-16-12/h3,5-6,13H,1,4,7-8H2,2H3
InChIKeyLMOKXNIBYDQSEV-UHFFFAOYSA-N
MW221.26 g/mol
LogP1.70
Rot. Bonds5

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

N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]prop-2-en-1-amine (PubChem CID 115572023) has the molecular formula C12H15NO3 and a molecular weight of 221.26 g/mol. Its IUPAC name is N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]prop-2-en-1-amine.

Molecular Properties

Compound NameN-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]prop-2-en-1-amine
PubChem CID115572023
Molecular FormulaC12H15NO3
Molecular Weight221.26 g/mol
Exact Mass221.11
IUPAC NameN-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]prop-2-en-1-amine
SMILESC=CCNCc1cc(OC)c2c(c1)OCO2
InChIInChI=1S/C12H15NO3/c1-3-4-13-7-9-5-10(14-2)12-11(6-9)15-8-16-12/h3,5-6,13H,1,4,7-8H2,2H3
InChIKeyLMOKXNIBYDQSEV-UHFFFAOYSA-N
XLogP1.70
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 51.70
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]-3-methylbut-2-en-1-amine
CID 103528019
N,N'-bis[(7-methoxy-1,3-benzodioxol-5-yl)methyl]heptane-1,7-diamine
CID 53484108
N,N'-bis[(7-methoxy-1,3-benzodioxol-5-yl)methyl]propane-1,3-diamine
CID 134686709
2-[(7-methoxy-1,3-benzodioxol-5-yl)methylamino]ethanol
CID 115572492
N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-2,2-dimethylpropan-1-amine
CID 115592517
4-methoxy-N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]butan-1-amine
CID 115608350
N',N'-diethyl-N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]ethane-1,2-diamine
CID 115574436
N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-5-methylhexan-1-amine
CID 115644476
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]-N,N,2,2-tetramethylpropane-1,3-diamine
CID 60590100
4-[[(7-methoxy-1,3-benzodioxol-5-yl)methylamino]methyl]cyclohexan-1-ol
CID 106124710
3-[(7-methoxy-1,3-benzodioxol-5-yl)methylamino]-2,2-dimethylpropan-1-ol
CID 115745067

Frequently Asked Questions

What is the IUPAC name of N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]prop-2-en-1-amine?
The IUPAC name of N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]prop-2-en-1-amine (CID 115572023) is N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]prop-2-en-1-amine.
What is the SMILES notation for N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]prop-2-en-1-amine?
The canonical SMILES for N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]prop-2-en-1-amine is C=CCNCc1cc(OC)c2c(c1)OCO2.
What is the InChIKey of N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]prop-2-en-1-amine?
The InChIKey is LMOKXNIBYDQSEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3/c1-3-4-13-7-9-5-10(14-2)12-11(6-9)15-8-16-12/h3,5-6,13H,1,4,7-8H2,2H3.
What are the key properties of N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]prop-2-en-1-amine?
N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]prop-2-en-1-amine has a molecular weight of 221.26 g/mol, XLogP of 1.70, 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]prop-2-en-1-amine is sourced from PubChem (CID 115572023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).