(E)-but-2-enoic acid;N-methyl-1-phenylmethanamine

C12H17NO2 — CID 171506749

IUPAC(E)-but-2-enoic acid;N-methyl-1-phenylmethanamine
SMILESC/C=C/C(=O)O.CNCc1ccccc1
InChIInChI=1S/C8H11N.C4H6O2/c1-9-7-8-5-3-2-4-6-8;1-2-3-4(5)6/h2-6,9H,7H2,1H3;2-3H,1H3,(H,5,6)/b;3-2+
InChIKeyFOZCUNJOSYPQEA-ZPYUXNTASA-N
MW207.27 g/mol
LogP2.05
Rot. Bonds3

About (E)-but-2-enoic acid;N-methyl-1-phenylmethanamine

(E)-but-2-enoic acid;N-methyl-1-phenylmethanamine (PubChem CID 171506749) has the molecular formula C12H17NO2 and a molecular weight of 207.27 g/mol. Its IUPAC name is (E)-but-2-enoic acid;N-methyl-1-phenylmethanamine.

Molecular Properties

Compound Name(E)-but-2-enoic acid;N-methyl-1-phenylmethanamine
PubChem CID171506749
Molecular FormulaC12H17NO2
Molecular Weight207.27 g/mol
Exact Mass207.13
IUPAC Name(E)-but-2-enoic acid;N-methyl-1-phenylmethanamine
SMILESC/C=C/C(=O)O.CNCc1ccccc1
InChIInChI=1S/C8H11N.C4H6O2/c1-9-7-8-5-3-2-4-6-8;1-2-3-4(5)6/h2-6,9H,7H2,1H3;2-3H,1H3,(H,5,6)/b;3-2+
InChIKeyFOZCUNJOSYPQEA-ZPYUXNTASA-N
XLogP2.05
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.27
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

borane;N-methyl-1-phenylmethanamine
CID 134979061
N-methyl-1-phenylmethanamine;hydrate;hydrochloride
CID 174315758
(Z)-3-[4-(methylaminomethyl)phenyl]prop-2-enoic acid
CID 146750094
bis(N-methyl-1-phenylmethanamine);(2S,3S,4S,5R)-2,3,4,5-tetrahydroxyhexanedioic acid
CID 173404118
N-benzyl-N-methylcarbamoyl chloride;N-methyl-1-phenylmethanamine
CID 167666361
but-2-enoic acid;triphenylphosphanium
CID 161480622
(3Z,5Z)-5-methylhepta-1,3,5-triene;N-methyl-1-phenylmethanamine
CID 143842568
N-methyl-1-[4-(2-phenylethyl)phenyl]methanamine
CID 21395132
ethane;formaldehyde;N-methyl-1-phenylmethanamine;methylsulfanylmethane
CID 143717501
(4S)-4-(benzylamino)pent-2-enoic acid
CID 70864574
(4R)-4-(benzylamino)pent-2-enoic acid
CID 70864583
(2E,4E)-N-benzylhexa-2,4-dienamide
CID 15743128

Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enoic acid;N-methyl-1-phenylmethanamine?
The IUPAC name of (E)-but-2-enoic acid;N-methyl-1-phenylmethanamine (CID 171506749) is (E)-but-2-enoic acid;N-methyl-1-phenylmethanamine.
What is the SMILES notation for (E)-but-2-enoic acid;N-methyl-1-phenylmethanamine?
The canonical SMILES for (E)-but-2-enoic acid;N-methyl-1-phenylmethanamine is C/C=C/C(=O)O.CNCc1ccccc1.
What is the InChIKey of (E)-but-2-enoic acid;N-methyl-1-phenylmethanamine?
The InChIKey is FOZCUNJOSYPQEA-ZPYUXNTASA-N. The full InChI is InChI=1S/C8H11N.C4H6O2/c1-9-7-8-5-3-2-4-6-8;1-2-3-4(5)6/h2-6,9H,7H2,1H3;2-3H,1H3,(H,5,6)/b;3-2+.
What are the key properties of (E)-but-2-enoic acid;N-methyl-1-phenylmethanamine?
(E)-but-2-enoic acid;N-methyl-1-phenylmethanamine has a molecular weight of 207.27 g/mol, XLogP of 2.05, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enoic acid;N-methyl-1-phenylmethanamine is sourced from PubChem (CID 171506749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).