3-methylbut-2-enoyl chloride;2-phenylethanamine

C13H18ClNO — CID 158406537

IUPAC3-methylbut-2-enoyl chloride;2-phenylethanamine
SMILESCC(C)=CC(=O)Cl.NCCc1ccccc1
InChIInChI=1S/C8H11N.C5H7ClO/c9-7-6-8-4-2-1-3-5-8;1-4(2)3-5(6)7/h1-5H,6-7,9H2;3H,1-2H3
InChIKeyGYTQSMBHMQHREX-UHFFFAOYSA-N
MW239.75 g/mol
LogP2.91
Rot. Bonds3

About 3-methylbut-2-enoyl chloride;2-phenylethanamine

3-methylbut-2-enoyl chloride;2-phenylethanamine (PubChem CID 158406537) has the molecular formula C13H18ClNO and a molecular weight of 239.75 g/mol. Its IUPAC name is 3-methylbut-2-enoyl chloride;2-phenylethanamine.

Molecular Properties

Compound Name3-methylbut-2-enoyl chloride;2-phenylethanamine
PubChem CID158406537
Molecular FormulaC13H18ClNO
Molecular Weight239.75 g/mol
Exact Mass239.11
IUPAC Name3-methylbut-2-enoyl chloride;2-phenylethanamine
SMILESCC(C)=CC(=O)Cl.NCCc1ccccc1
InChIInChI=1S/C8H11N.C5H7ClO/c9-7-6-8-4-2-1-3-5-8;1-4(2)3-5(6)7/h1-5H,6-7,9H2;3H,1-2H3
InChIKeyGYTQSMBHMQHREX-UHFFFAOYSA-N
XLogP2.91
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.75
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

formic acid;2-phenylethanamine
CID 174535099
azane;2-phenylethanamine
CID 23506485
hydroxy(oxo)phosphanium;2-phenylethanamine
CID 173363711
2-[4-(2-phenylethyl)phenyl]ethanamine
CID 15036636
dichlorocopper;2-phenylethanamine;hydrochloride
CID 174793680
perchloric acid;2-phenylethanamine
CID 71364418
(E,2S)-5-chloro-2-propan-2-ylpent-4-enoic acid;2-phenylethanamine
CID 88545061
[4-(2-aminoethyl)phenyl]-phenylmethanone
CID 14368635
[2-oxo-2-(2-phenylethylamino)ethyl] 3-methylbut-2-enoate
CID 8760100
ethane;3-phenylpropanoyl chloride
CID 90742356
acetamide;propylbenzene
CID 142238516
N,N-diethylethanamine;2-phenylethanamine
CID 67440073

Frequently Asked Questions

What is the IUPAC name of 3-methylbut-2-enoyl chloride;2-phenylethanamine?
The IUPAC name of 3-methylbut-2-enoyl chloride;2-phenylethanamine (CID 158406537) is 3-methylbut-2-enoyl chloride;2-phenylethanamine.
What is the SMILES notation for 3-methylbut-2-enoyl chloride;2-phenylethanamine?
The canonical SMILES for 3-methylbut-2-enoyl chloride;2-phenylethanamine is CC(C)=CC(=O)Cl.NCCc1ccccc1.
What is the InChIKey of 3-methylbut-2-enoyl chloride;2-phenylethanamine?
The InChIKey is GYTQSMBHMQHREX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N.C5H7ClO/c9-7-6-8-4-2-1-3-5-8;1-4(2)3-5(6)7/h1-5H,6-7,9H2;3H,1-2H3.
What are the key properties of 3-methylbut-2-enoyl chloride;2-phenylethanamine?
3-methylbut-2-enoyl chloride;2-phenylethanamine has a molecular weight of 239.75 g/mol, XLogP of 2.91, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbut-2-enoyl chloride;2-phenylethanamine is sourced from PubChem (CID 158406537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).