N-(1-amino-3-methylbutyl)-3-phenylprop-2-enamide;hydrochloride

C14H21ClN2O — CID 69039299

IUPACN-(1-amino-3-methylbutyl)-3-phenylprop-2-enamide;hydrochloride
SMILESCC(C)CC(N)NC(=O)C=Cc1ccccc1.Cl
InChIInChI=1S/C14H20N2O.ClH/c1-11(2)10-13(15)16-14(17)9-8-12-6-4-3-5-7-12;/h3-9,11,13H,10,15H2,1-2H3,(H,16,17);1H
InChIKeyRAFVJHBNHJJDPX-UHFFFAOYSA-N
MW268.79 g/mol
LogP2.57
Rot. Bonds5

About N-(1-amino-3-methylbutyl)-3-phenylprop-2-enamide;hydrochloride

N-(1-amino-3-methylbutyl)-3-phenylprop-2-enamide;hydrochloride (PubChem CID 69039299) has the molecular formula C14H21ClN2O and a molecular weight of 268.79 g/mol. Its IUPAC name is N-(1-amino-3-methylbutyl)-3-phenylprop-2-enamide;hydrochloride.

Molecular Properties

Compound NameN-(1-amino-3-methylbutyl)-3-phenylprop-2-enamide;hydrochloride
PubChem CID69039299
Molecular FormulaC14H21ClN2O
Molecular Weight268.79 g/mol
Exact Mass268.13
IUPAC NameN-(1-amino-3-methylbutyl)-3-phenylprop-2-enamide;hydrochloride
SMILESCC(C)CC(N)NC(=O)C=Cc1ccccc1.Cl
InChIInChI=1S/C14H20N2O.ClH/c1-11(2)10-13(15)16-14(17)9-8-12-6-4-3-5-7-12;/h3-9,11,13H,10,15H2,1-2H3,(H,16,17);1H
InChIKeyRAFVJHBNHJJDPX-UHFFFAOYSA-N
XLogP2.57
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.79
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S)-4-methyl-2-[[(E)-3-phenylprop-2-enoyl]amino]pentanoate
CID 6449731
N-[(2S)-1-hydroxypropan-2-yl]-3-phenylprop-2-enamide
CID 79023633
3-[[(E)-3-phenylprop-2-enoyl]amino]butanoic acid
CID 43092435
(E)-N-(1-hydroxypropan-2-yl)-3-phenylprop-2-enamide
CID 6434086
(E)-N-(2-aminopropyl)-3-phenylprop-2-enamide
CID 63733129
3-phenyl-N-[(1S)-1-phenylethyl]prop-2-enamide
CID 7074355
2-amino-4-methyl-N-[(2S)-3-methyl-1-[[(E)-3-phenylprop-2-enoyl]amino]butan-2-yl]pentanamide
CID 66657922
(E)-N-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]-3-phenylprop-2-enamide
CID 28576382
(2R)-3-methyl-2-(3-phenylprop-2-enoylamino)butanoic acid
CID 79011095
3-methyl-2-[[(E)-3-phenylprop-2-enoyl]amino]butanoic acid
CID 6078411
(2S)-2-amino-4-methyl-N-(2-phenylethenyl)pentanamide;hydrochloride
CID 174418018
diethyl 2-(3-phenylprop-2-enoylamino)propanedioate
CID 141472099

Frequently Asked Questions

What is the IUPAC name of N-(1-amino-3-methylbutyl)-3-phenylprop-2-enamide;hydrochloride?
The IUPAC name of N-(1-amino-3-methylbutyl)-3-phenylprop-2-enamide;hydrochloride (CID 69039299) is N-(1-amino-3-methylbutyl)-3-phenylprop-2-enamide;hydrochloride.
What is the SMILES notation for N-(1-amino-3-methylbutyl)-3-phenylprop-2-enamide;hydrochloride?
The canonical SMILES for N-(1-amino-3-methylbutyl)-3-phenylprop-2-enamide;hydrochloride is CC(C)CC(N)NC(=O)C=Cc1ccccc1.Cl.
What is the InChIKey of N-(1-amino-3-methylbutyl)-3-phenylprop-2-enamide;hydrochloride?
The InChIKey is RAFVJHBNHJJDPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O.ClH/c1-11(2)10-13(15)16-14(17)9-8-12-6-4-3-5-7-12;/h3-9,11,13H,10,15H2,1-2H3,(H,16,17);1H.
What are the key properties of N-(1-amino-3-methylbutyl)-3-phenylprop-2-enamide;hydrochloride?
N-(1-amino-3-methylbutyl)-3-phenylprop-2-enamide;hydrochloride has a molecular weight of 268.79 g/mol, XLogP of 2.57, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-amino-3-methylbutyl)-3-phenylprop-2-enamide;hydrochloride is sourced from PubChem (CID 69039299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).