trimethyl-[1-(3-phenylprop-2-enoylamino)propyl]azanium

C15H23N2O+ — CID 69232874

IUPACtrimethyl-[1-(3-phenylprop-2-enoylamino)propyl]azanium
SMILESCCC(NC(=O)C=Cc1ccccc1)[N+](C)(C)C
InChIInChI=1S/C15H22N2O/c1-5-14(17(2,3)4)16-15(18)12-11-13-9-7-6-8-10-13/h6-12,14H,5H2,1-4H3/p+1
InChIKeyHCDMBYRIGVDSIK-UHFFFAOYSA-O
MW247.36 g/mol
LogP2.26
Rot. Bonds5

About trimethyl-[1-(3-phenylprop-2-enoylamino)propyl]azanium

trimethyl-[1-(3-phenylprop-2-enoylamino)propyl]azanium (PubChem CID 69232874) has the molecular formula C15H23N2O+ and a molecular weight of 247.36 g/mol. Its IUPAC name is trimethyl-[1-(3-phenylprop-2-enoylamino)propyl]azanium.

Molecular Properties

Compound Nametrimethyl-[1-(3-phenylprop-2-enoylamino)propyl]azanium
PubChem CID69232874
Molecular FormulaC15H23N2O+
Molecular Weight247.36 g/mol
Exact Mass247.18
IUPAC Nametrimethyl-[1-(3-phenylprop-2-enoylamino)propyl]azanium
SMILESCCC(NC(=O)C=Cc1ccccc1)[N+](C)(C)C
InChIInChI=1S/C15H22N2O/c1-5-14(17(2,3)4)16-15(18)12-11-13-9-7-6-8-10-13/h6-12,14H,5H2,1-4H3/p+1
InChIKeyHCDMBYRIGVDSIK-UHFFFAOYSA-O
XLogP2.26
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.36
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-(3-phenylprop-2-enoylamino)butanoic acid
CID 79024008
2-(3-phenylprop-2-enoylamino)butanoic acid
CID 71386191
(Z)-N-[(2R)-1-hydroxybutan-2-yl]-3-phenylprop-2-enamide
CID 92526114
3-methyl-2-(3-phenylprop-2-enoylamino)pentanoic acid
CID 74556730
N-[1-(5-methyl-1H-imidazol-2-yl)propyl]-3-phenylprop-2-enamide
CID 171135015
N-[(2S)-1-hydroxypropan-2-yl]-3-phenylprop-2-enamide
CID 79023633
(E)-N-(1-hydroxypropan-2-yl)-3-phenylprop-2-enamide
CID 6434086
3-[[(E)-3-phenylprop-2-enoyl]amino]butanoic acid
CID 43092435
diethyl 2-(3-phenylprop-2-enoylamino)propanedioate
CID 141472099
(2S)-2-[[(E)-3-phenylprop-2-enoyl]amino]pentanoic acid
CID 107563876
3-phenyl-N-[(1S)-1-phenylethyl]prop-2-enamide
CID 7074355
[(E)-3-phenylprop-2-enoyl]carbamic acid
CID 140993183

Frequently Asked Questions

What is the IUPAC name of trimethyl-[1-(3-phenylprop-2-enoylamino)propyl]azanium?
The IUPAC name of trimethyl-[1-(3-phenylprop-2-enoylamino)propyl]azanium (CID 69232874) is trimethyl-[1-(3-phenylprop-2-enoylamino)propyl]azanium.
What is the SMILES notation for trimethyl-[1-(3-phenylprop-2-enoylamino)propyl]azanium?
The canonical SMILES for trimethyl-[1-(3-phenylprop-2-enoylamino)propyl]azanium is CCC(NC(=O)C=Cc1ccccc1)[N+](C)(C)C.
What is the InChIKey of trimethyl-[1-(3-phenylprop-2-enoylamino)propyl]azanium?
The InChIKey is HCDMBYRIGVDSIK-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H22N2O/c1-5-14(17(2,3)4)16-15(18)12-11-13-9-7-6-8-10-13/h6-12,14H,5H2,1-4H3/p+1.
What are the key properties of trimethyl-[1-(3-phenylprop-2-enoylamino)propyl]azanium?
trimethyl-[1-(3-phenylprop-2-enoylamino)propyl]azanium has a molecular weight of 247.36 g/mol, XLogP of 2.26, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[1-(3-phenylprop-2-enoylamino)propyl]azanium is sourced from PubChem (CID 69232874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).