(E)-4-[4-(aminomethyl)-3-methoxy-5-methylphenyl]but-3-en-2-one

C13H17NO2 — CID 142222256

IUPAC(E)-4-[4-(aminomethyl)-3-methoxy-5-methylphenyl]but-3-en-2-one
SMILESCOc1cc(/C=C/C(C)=O)cc(C)c1CN
InChIInChI=1S/C13H17NO2/c1-9-6-11(5-4-10(2)15)7-13(16-3)12(9)8-14/h4-7H,8,14H2,1-3H3/b5-4+
InChIKeyLWNAOWIVGGWGGF-SNAWJCMRSA-N
MW219.28 g/mol
LogP2.06
Rot. Bonds4

About (E)-4-[4-(aminomethyl)-3-methoxy-5-methylphenyl]but-3-en-2-one

(E)-4-[4-(aminomethyl)-3-methoxy-5-methylphenyl]but-3-en-2-one (PubChem CID 142222256) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is (E)-4-[4-(aminomethyl)-3-methoxy-5-methylphenyl]but-3-en-2-one.

Molecular Properties

Compound Name(E)-4-[4-(aminomethyl)-3-methoxy-5-methylphenyl]but-3-en-2-one
PubChem CID142222256
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Name(E)-4-[4-(aminomethyl)-3-methoxy-5-methylphenyl]but-3-en-2-one
SMILESCOc1cc(/C=C/C(C)=O)cc(C)c1CN
InChIInChI=1S/C13H17NO2/c1-9-6-11(5-4-10(2)15)7-13(16-3)12(9)8-14/h4-7H,8,14H2,1-3H3/b5-4+
InChIKeyLWNAOWIVGGWGGF-SNAWJCMRSA-N
XLogP2.06
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]prop-2-enoic acid
CID 155606413
3-(4-butyl-3,5-dimethoxyphenyl)prop-2-enoic acid
CID 141429039
methyl (E)-3-[4-(2-aminoethoxy)-3-methoxy-5-methylphenyl]prop-2-enoate
CID 58170806
1,7-bis(3-methoxy-4-methylphenyl)hepta-1,6-diene-3,5-dione
CID 58901396
(1E,4E)-1-(4-hydroxy-3-methoxy-5-methylphenyl)hepta-1,4-dien-3-one
CID 146846078
(E)-4-(2-methoxypyrimidin-5-yl)but-3-en-2-one
CID 59900372
(E)-4-(4-amino-3-methylphenyl)but-3-en-2-one
CID 155030375
4-[4-methoxy-3-[(4-methylphenyl)methoxy]phenyl]but-3-en-2-one
CID 165351564
[2-methoxy-4-[(E)-3-oxobut-1-enyl]phenyl] benzenesulfonate
CID 135563931
(E)-4-(3-chloro-4-methoxyphenyl)but-3-en-2-one
CID 65021560
4-[(E)-3-aminoprop-1-enyl]-2-methoxy-6-methylphenol
CID 117283631
[2-(hydroxymethyl)-3-methoxy-5-[(Z)-2-(4-methoxy-3-methylphenyl)ethenyl]phenyl]methanol
CID 58173633

Frequently Asked Questions

What is the IUPAC name of (E)-4-[4-(aminomethyl)-3-methoxy-5-methylphenyl]but-3-en-2-one?
The IUPAC name of (E)-4-[4-(aminomethyl)-3-methoxy-5-methylphenyl]but-3-en-2-one (CID 142222256) is (E)-4-[4-(aminomethyl)-3-methoxy-5-methylphenyl]but-3-en-2-one.
What is the SMILES notation for (E)-4-[4-(aminomethyl)-3-methoxy-5-methylphenyl]but-3-en-2-one?
The canonical SMILES for (E)-4-[4-(aminomethyl)-3-methoxy-5-methylphenyl]but-3-en-2-one is COc1cc(/C=C/C(C)=O)cc(C)c1CN.
What is the InChIKey of (E)-4-[4-(aminomethyl)-3-methoxy-5-methylphenyl]but-3-en-2-one?
The InChIKey is LWNAOWIVGGWGGF-SNAWJCMRSA-N. The full InChI is InChI=1S/C13H17NO2/c1-9-6-11(5-4-10(2)15)7-13(16-3)12(9)8-14/h4-7H,8,14H2,1-3H3/b5-4+.
What are the key properties of (E)-4-[4-(aminomethyl)-3-methoxy-5-methylphenyl]but-3-en-2-one?
(E)-4-[4-(aminomethyl)-3-methoxy-5-methylphenyl]but-3-en-2-one has a molecular weight of 219.28 g/mol, XLogP of 2.06, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[4-(aminomethyl)-3-methoxy-5-methylphenyl]but-3-en-2-one is sourced from PubChem (CID 142222256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).