(E)-2-amino-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enal

C13H17NO3 — CID 39255537

IUPAC(E)-2-amino-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enal
SMILESCOc1cc(/C=C(/N)C=O)ccc1OC(C)C
InChIInChI=1S/C13H17NO3/c1-9(2)17-12-5-4-10(6-11(14)8-15)7-13(12)16-3/h4-9H,14H2,1-3H3/b11-6+
InChIKeyZRNCVGLFMGOFMQ-IZZDOVSWSA-N
MW235.28 g/mol
LogP1.98
Rot. Bonds5

About (E)-2-amino-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enal

(E)-2-amino-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enal (PubChem CID 39255537) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is (E)-2-amino-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enal.

Molecular Properties

Compound Name(E)-2-amino-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enal
PubChem CID39255537
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Name(E)-2-amino-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enal
SMILESCOc1cc(/C=C(/N)C=O)ccc1OC(C)C
InChIInChI=1S/C13H17NO3/c1-9(2)17-12-5-4-10(6-11(14)8-15)7-13(12)16-3/h4-9H,14H2,1-3H3/b11-6+
InChIKeyZRNCVGLFMGOFMQ-IZZDOVSWSA-N
XLogP1.98
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,3-bis[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]butanedial
CID 72807650
2-cyano-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enamide
CID 78289437
2-methoxy-4-[(Z)-2-nitroprop-1-enyl]-1-propan-2-yloxybenzene
CID 55016683
(2E,3E)-2,3-bis[(3,4-dimethoxyphenyl)methylidene]butanedial
CID 87976000
propan-2-yl (E)-2-cyano-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate
CID 6211720
(Z)-2-acetamido-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoic acid
CID 54848084
(3-methoxy-4-propan-2-yloxyphenyl)methylidenehydrazine
CID 168529581
2-methoxyethyl (Z)-2-cyano-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate
CID 23007410
3-(3-methoxy-4-propan-2-yloxyphenyl)-2-(4-nitrophenyl)prop-2-enenitrile
CID 3543132
1,2-dimethoxy-4-(2-methylprop-1-enyl)benzene
CID 15353455
(E)-3-(3-methoxy-4-propan-2-yloxyphenyl)-2-(4-methylphenyl)prop-2-enenitrile
CID 21374846
(Z)-2-amino-3-(3-methoxyphenyl)prop-2-enal
CID 134285602

Frequently Asked Questions

What is the IUPAC name of (E)-2-amino-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enal?
The IUPAC name of (E)-2-amino-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enal (CID 39255537) is (E)-2-amino-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enal.
What is the SMILES notation for (E)-2-amino-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enal?
The canonical SMILES for (E)-2-amino-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enal is COc1cc(/C=C(/N)C=O)ccc1OC(C)C.
What is the InChIKey of (E)-2-amino-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enal?
The InChIKey is ZRNCVGLFMGOFMQ-IZZDOVSWSA-N. The full InChI is InChI=1S/C13H17NO3/c1-9(2)17-12-5-4-10(6-11(14)8-15)7-13(12)16-3/h4-9H,14H2,1-3H3/b11-6+.
What are the key properties of (E)-2-amino-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enal?
(E)-2-amino-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enal has a molecular weight of 235.28 g/mol, XLogP of 1.98, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-amino-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enal is sourced from PubChem (CID 39255537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).