N-[(3,5-dimethoxyphenyl)methyl]but-3-en-2-amine

C13H19NO2 — CID 115691183

IUPACN-[(3,5-dimethoxyphenyl)methyl]but-3-en-2-amine
SMILESC=CC(C)NCc1cc(OC)cc(OC)c1
InChIInChI=1S/C13H19NO2/c1-5-10(2)14-9-11-6-12(15-3)8-13(7-11)16-4/h5-8,10,14H,1,9H2,2-4H3
InChIKeyFVEUOWNSIYWJLP-UHFFFAOYSA-N
MW221.30 g/mol
LogP2.37
Rot. Bonds6

About N-[(3,5-dimethoxyphenyl)methyl]but-3-en-2-amine

N-[(3,5-dimethoxyphenyl)methyl]but-3-en-2-amine (PubChem CID 115691183) has the molecular formula C13H19NO2 and a molecular weight of 221.30 g/mol. Its IUPAC name is N-[(3,5-dimethoxyphenyl)methyl]but-3-en-2-amine.

Molecular Properties

Compound NameN-[(3,5-dimethoxyphenyl)methyl]but-3-en-2-amine
PubChem CID115691183
Molecular FormulaC13H19NO2
Molecular Weight221.30 g/mol
Exact Mass221.14
IUPAC NameN-[(3,5-dimethoxyphenyl)methyl]but-3-en-2-amine
SMILESC=CC(C)NCc1cc(OC)cc(OC)c1
InChIInChI=1S/C13H19NO2/c1-5-10(2)14-9-11-6-12(15-3)8-13(7-11)16-4/h5-8,10,14H,1,9H2,2-4H3
InChIKeyFVEUOWNSIYWJLP-UHFFFAOYSA-N
XLogP2.37
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 52.37
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

2-bromo-6-[(but-3-en-2-ylamino)methyl]-4-methoxyphenol
CID 115691143
N-[(4-methoxy-3-methylphenyl)methyl]but-3-en-2-amine
CID 115691288
2-[(3,5-dimethoxyphenyl)methylamino]propanoic acid
CID 54959230
2-[(3,5-dimethoxyphenyl)methylamino]propanamide
CID 43402365
(1R)-1-cyclopentyl-N-[(3,5-dimethoxyphenyl)methyl]ethanamine
CID 81395158
(1S)-1-cyclopentyl-N-[(3,5-dimethoxyphenyl)methyl]ethanamine
CID 81385952
2-[(3,5-dimethoxyphenyl)methylamino]-4-methylpentan-1-ol
CID 61245963
N-[(3,5-dimethoxyphenyl)methyl]-1-pyridin-4-ylethanamine
CID 43181021
(1R)-N-[(3,5-dimethoxyphenyl)methyl]-1-(4-fluorophenyl)ethanamine
CID 28623582
N-[(3,5-dimethoxyphenyl)methyl]-1-(5-methylfuran-2-yl)ethanamine
CID 43222058
N-[(5-methyl-3-pyridinyl)methyl]but-3-en-2-amine
CID 102881066
1-[4-[[[4-[[[4-[[(3,5-dimethoxyphenyl)methylamino]methyl]phenyl]methylamino]methyl]phenyl]methylamino]methyl]phenyl]-N-[[4-[[[4-[[[4-[[(3,5-dimethoxyphenyl)methylamino]methyl]phenyl]methylamino]methyl]phenyl]methylamino]methyl]phenyl]methyl]methanamine
CID 101451225

Frequently Asked Questions

What is the IUPAC name of N-[(3,5-dimethoxyphenyl)methyl]but-3-en-2-amine?
The IUPAC name of N-[(3,5-dimethoxyphenyl)methyl]but-3-en-2-amine (CID 115691183) is N-[(3,5-dimethoxyphenyl)methyl]but-3-en-2-amine.
What is the SMILES notation for N-[(3,5-dimethoxyphenyl)methyl]but-3-en-2-amine?
The canonical SMILES for N-[(3,5-dimethoxyphenyl)methyl]but-3-en-2-amine is C=CC(C)NCc1cc(OC)cc(OC)c1.
What is the InChIKey of N-[(3,5-dimethoxyphenyl)methyl]but-3-en-2-amine?
The InChIKey is FVEUOWNSIYWJLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2/c1-5-10(2)14-9-11-6-12(15-3)8-13(7-11)16-4/h5-8,10,14H,1,9H2,2-4H3.
What are the key properties of N-[(3,5-dimethoxyphenyl)methyl]but-3-en-2-amine?
N-[(3,5-dimethoxyphenyl)methyl]but-3-en-2-amine has a molecular weight of 221.30 g/mol, XLogP of 2.37, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-dimethoxyphenyl)methyl]but-3-en-2-amine is sourced from PubChem (CID 115691183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).