2-methyl-3-(propylamino)prop-2-enal;hydrochloride

C7H14ClNO — CID 175310353

IUPAC2-methyl-3-(propylamino)prop-2-enal;hydrochloride
SMILESCCCNC=C(C)C=O.Cl
InChIInChI=1S/C7H13NO.ClH/c1-3-4-8-5-7(2)6-9;/h5-6,8H,3-4H2,1-2H3;1H
InChIKeyGGDXWEXFRKFHGW-UHFFFAOYSA-N
MW163.65 g/mol
LogP1.51
Rot. Bonds4

About 2-methyl-3-(propylamino)prop-2-enal;hydrochloride

2-methyl-3-(propylamino)prop-2-enal;hydrochloride (PubChem CID 175310353) has the molecular formula C7H14ClNO and a molecular weight of 163.65 g/mol. Its IUPAC name is 2-methyl-3-(propylamino)prop-2-enal;hydrochloride.

Molecular Properties

Compound Name2-methyl-3-(propylamino)prop-2-enal;hydrochloride
PubChem CID175310353
Molecular FormulaC7H14ClNO
Molecular Weight163.65 g/mol
Exact Mass163.08
IUPAC Name2-methyl-3-(propylamino)prop-2-enal;hydrochloride
SMILESCCCNC=C(C)C=O.Cl
InChIInChI=1S/C7H13NO.ClH/c1-3-4-8-5-7(2)6-9;/h5-6,8H,3-4H2,1-2H3;1H
InChIKeyGGDXWEXFRKFHGW-UHFFFAOYSA-N
XLogP1.51
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.65
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(propylamino)prop-2-enal;hydrochloride?
The IUPAC name of 2-methyl-3-(propylamino)prop-2-enal;hydrochloride (CID 175310353) is 2-methyl-3-(propylamino)prop-2-enal;hydrochloride.
What is the SMILES notation for 2-methyl-3-(propylamino)prop-2-enal;hydrochloride?
The canonical SMILES for 2-methyl-3-(propylamino)prop-2-enal;hydrochloride is CCCNC=C(C)C=O.Cl.
What is the InChIKey of 2-methyl-3-(propylamino)prop-2-enal;hydrochloride?
The InChIKey is GGDXWEXFRKFHGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO.ClH/c1-3-4-8-5-7(2)6-9;/h5-6,8H,3-4H2,1-2H3;1H.
What are the key properties of 2-methyl-3-(propylamino)prop-2-enal;hydrochloride?
2-methyl-3-(propylamino)prop-2-enal;hydrochloride has a molecular weight of 163.65 g/mol, XLogP of 1.51, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(propylamino)prop-2-enal;hydrochloride is sourced from PubChem (CID 175310353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).