dimethyl-(3-phenylprop-2-enoylamino)-propylazanium chloride

C14H21ClN2O — CID 67711208

IUPACdimethyl-(3-phenylprop-2-enoylamino)-propylazanium chloride
SMILESCCC[N+](C)(C)NC(=O)C=Cc1ccccc1.[Cl-]
InChIInChI=1S/C14H20N2O.ClH/c1-4-12-16(2,3)15-14(17)11-10-13-8-6-5-7-9-13;/h5-11H,4,12H2,1-3H3;1H
InChIKeyVKBBRQJPUPYCBB-UHFFFAOYSA-N
MW268.79 g/mol
LogP-0.78
Rot. Bonds5

About dimethyl-(3-phenylprop-2-enoylamino)-propylazanium chloride

dimethyl-(3-phenylprop-2-enoylamino)-propylazanium chloride (PubChem CID 67711208) has the molecular formula C14H21ClN2O and a molecular weight of 268.79 g/mol. Its IUPAC name is dimethyl-(3-phenylprop-2-enoylamino)-propylazanium chloride.

Molecular Properties

Compound Namedimethyl-(3-phenylprop-2-enoylamino)-propylazanium chloride
PubChem CID67711208
Molecular FormulaC14H21ClN2O
Molecular Weight268.79 g/mol
Exact Mass268.13
IUPAC Namedimethyl-(3-phenylprop-2-enoylamino)-propylazanium chloride
SMILESCCC[N+](C)(C)NC(=O)C=Cc1ccccc1.[Cl-]
InChIInChI=1S/C14H20N2O.ClH/c1-4-12-16(2,3)15-14(17)11-10-13-8-6-5-7-9-13;/h5-11H,4,12H2,1-3H3;1H
InChIKeyVKBBRQJPUPYCBB-UHFFFAOYSA-N
XLogP-0.78
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.79
LogP ≤ 5-0.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

methoxymethyl-methyl-pentadecyl-(3-phenylprop-2-enoylamino)azanium
CID 141348272
[(E)-3-phenylprop-2-enoyl]carbamic acid
CID 140993183
trimethyl-[1-(3-phenylprop-2-enoylamino)propyl]azanium
CID 69232874
(E)-N-chloro-3-phenylprop-2-enamide
CID 18537372
(Z)-3-phenyl-N-[2-[[(E)-3-phenylprop-2-enoyl]amino]ethyl]prop-2-enamide
CID 51351606
butyl-dimethyl-(prop-2-enoylamino)azanium;toluene
CID 174504549
diethyl 2-(3-phenylprop-2-enoylamino)propanedioate
CID 141472099
(2S)-2-[[(E)-3-phenylprop-2-enoyl]amino]pentanoic acid
CID 107563876
3-oxo-N-[(E)-3-phenylprop-2-enoyl]butanamide
CID 12682099
2,2-dimethyl-N-[(E)-3-phenylprop-2-enoyl]propanamide
CID 102034049
trimethyl-(4-oxo-6-phenylhex-5-enyl)azanium chloride
CID 169084035
(2R)-2-(3-phenylprop-2-enoylamino)butanoic acid
CID 79024008

Frequently Asked Questions

What is the IUPAC name of dimethyl-(3-phenylprop-2-enoylamino)-propylazanium chloride?
The IUPAC name of dimethyl-(3-phenylprop-2-enoylamino)-propylazanium chloride (CID 67711208) is dimethyl-(3-phenylprop-2-enoylamino)-propylazanium chloride.
What is the SMILES notation for dimethyl-(3-phenylprop-2-enoylamino)-propylazanium chloride?
The canonical SMILES for dimethyl-(3-phenylprop-2-enoylamino)-propylazanium chloride is CCC[N+](C)(C)NC(=O)C=Cc1ccccc1.[Cl-].
What is the InChIKey of dimethyl-(3-phenylprop-2-enoylamino)-propylazanium chloride?
The InChIKey is VKBBRQJPUPYCBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O.ClH/c1-4-12-16(2,3)15-14(17)11-10-13-8-6-5-7-9-13;/h5-11H,4,12H2,1-3H3;1H.
What are the key properties of dimethyl-(3-phenylprop-2-enoylamino)-propylazanium chloride?
dimethyl-(3-phenylprop-2-enoylamino)-propylazanium chloride has a molecular weight of 268.79 g/mol, XLogP of -0.78, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-(3-phenylprop-2-enoylamino)-propylazanium chloride is sourced from PubChem (CID 67711208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).