4-[2-(dimethoxymethyl)phenyl]but-3-en-1-amine

C13H19NO2 — CID 170487444

IUPAC4-[2-(dimethoxymethyl)phenyl]but-3-en-1-amine
SMILESCOC(OC)c1ccccc1C=CCCN
InChIInChI=1S/C13H19NO2/c1-15-13(16-2)12-9-4-3-7-11(12)8-5-6-10-14/h3-5,7-9,13H,6,10,14H2,1-2H3
InChIKeyWQLROKIXNWALPH-UHFFFAOYSA-N
MW221.30 g/mol
LogP2.34
Rot. Bonds6

About 4-[2-(dimethoxymethyl)phenyl]but-3-en-1-amine

4-[2-(dimethoxymethyl)phenyl]but-3-en-1-amine (PubChem CID 170487444) has the molecular formula C13H19NO2 and a molecular weight of 221.30 g/mol. Its IUPAC name is 4-[2-(dimethoxymethyl)phenyl]but-3-en-1-amine.

Molecular Properties

Compound Name4-[2-(dimethoxymethyl)phenyl]but-3-en-1-amine
PubChem CID170487444
Molecular FormulaC13H19NO2
Molecular Weight221.30 g/mol
Exact Mass221.14
IUPAC Name4-[2-(dimethoxymethyl)phenyl]but-3-en-1-amine
SMILESCOC(OC)c1ccccc1C=CCCN
InChIInChI=1S/C13H19NO2/c1-15-13(16-2)12-9-4-3-7-11(12)8-5-6-10-14/h3-5,7-9,13H,6,10,14H2,1-2H3
InChIKeyWQLROKIXNWALPH-UHFFFAOYSA-N
XLogP2.34
TPSA44.48 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 ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-(3-bromoprop-1-enyl)-2-(dimethoxymethyl)benzene
CID 169475971
4-(2-ethoxyphenyl)but-3-en-1-amine
CID 76997332
4-(2-methylsulfanylphenyl)but-3-en-1-amine
CID 170486510
9H-fluoren-9-ylmethyl N-[4-[2-(dimethoxymethyl)phenyl]but-3-enyl]carbamate
CID 170492785
4-(2-fluoro-3-methylphenyl)but-3-en-1-amine
CID 170486516
4-[2-(methylsulfonylmethyl)phenyl]but-3-en-1-amine
CID 170487431
(3R)-3-[2-(dimethoxymethyl)phenyl]-3-phenylpropan-1-amine
CID 102109618
3-[2-(dimethoxymethyl)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine
CID 170806824
(E)-4-(2,6-dimethoxyphenyl)but-3-en-1-amine
CID 116811328
(E)-3-[2-(1-aminoethyl)phenyl]prop-2-en-1-ol
CID 178014118
4-(2-chloro-3-fluorophenyl)but-3-en-1-amine
CID 170486532
(E)-4-(5-bromo-2-methoxyphenyl)but-3-en-1-amine
CID 63969477

Frequently Asked Questions

What is the IUPAC name of 4-[2-(dimethoxymethyl)phenyl]but-3-en-1-amine?
The IUPAC name of 4-[2-(dimethoxymethyl)phenyl]but-3-en-1-amine (CID 170487444) is 4-[2-(dimethoxymethyl)phenyl]but-3-en-1-amine.
What is the SMILES notation for 4-[2-(dimethoxymethyl)phenyl]but-3-en-1-amine?
The canonical SMILES for 4-[2-(dimethoxymethyl)phenyl]but-3-en-1-amine is COC(OC)c1ccccc1C=CCCN.
What is the InChIKey of 4-[2-(dimethoxymethyl)phenyl]but-3-en-1-amine?
The InChIKey is WQLROKIXNWALPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2/c1-15-13(16-2)12-9-4-3-7-11(12)8-5-6-10-14/h3-5,7-9,13H,6,10,14H2,1-2H3.
What are the key properties of 4-[2-(dimethoxymethyl)phenyl]but-3-en-1-amine?
4-[2-(dimethoxymethyl)phenyl]but-3-en-1-amine has a molecular weight of 221.30 g/mol, XLogP of 2.34, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(dimethoxymethyl)phenyl]but-3-en-1-amine is sourced from PubChem (CID 170487444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).