3-methyl-2-[[(E)-3-phenylprop-2-enyl]amino]butanoic acid;hydrochloride

C14H20ClNO2 — CID 51051827

IUPAC3-methyl-2-[[(E)-3-phenylprop-2-enyl]amino]butanoic acid;hydrochloride
SMILESCC(C)C(NC/C=C/c1ccccc1)C(=O)O.Cl
InChIInChI=1S/C14H19NO2.ClH/c1-11(2)13(14(16)17)15-10-6-9-12-7-4-3-5-8-12;/h3-9,11,13,15H,10H2,1-2H3,(H,16,17);1H/b9-6+;
InChIKeyCSUFVOQPXKWJJO-MLBSPLJJSA-N
MW269.77 g/mol
LogP2.82
Rot. Bonds6

About 3-methyl-2-[[(E)-3-phenylprop-2-enyl]amino]butanoic acid;hydrochloride

3-methyl-2-[[(E)-3-phenylprop-2-enyl]amino]butanoic acid;hydrochloride (PubChem CID 51051827) has the molecular formula C14H20ClNO2 and a molecular weight of 269.77 g/mol. Its IUPAC name is 3-methyl-2-[[(E)-3-phenylprop-2-enyl]amino]butanoic acid;hydrochloride.

Molecular Properties

Compound Name3-methyl-2-[[(E)-3-phenylprop-2-enyl]amino]butanoic acid;hydrochloride
PubChem CID51051827
Molecular FormulaC14H20ClNO2
Molecular Weight269.77 g/mol
Exact Mass269.12
IUPAC Name3-methyl-2-[[(E)-3-phenylprop-2-enyl]amino]butanoic acid;hydrochloride
SMILESCC(C)C(NC/C=C/c1ccccc1)C(=O)O.Cl
InChIInChI=1S/C14H19NO2.ClH/c1-11(2)13(14(16)17)15-10-6-9-12-7-4-3-5-8-12;/h3-9,11,13,15H,10H2,1-2H3,(H,16,17);1H/b9-6+;
InChIKeyCSUFVOQPXKWJJO-MLBSPLJJSA-N
XLogP2.82
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.77
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-methyl-2-(3-phenylprop-2-enylamino)butanoic acid
CID 71827506
(2R)-3-methyl-2-[[(E)-3-(4-phenylmethoxyphenyl)prop-2-enyl]amino]butanoic acid
CID 122124269
3-phenyl-N-propan-2-ylprop-2-en-1-amine
CID 54218883
N-methyl-2-(3-phenylprop-2-enylamino)propanamide
CID 76940370
methyl 2-(3-phenylprop-2-enylamino)propanoate
CID 78989064
3-methyl-2-[[(E)-5-phenylpent-4-enoyl]amino]butanoic acid
CID 119169932
4-methylsulfanyl-2-(3-phenylprop-2-enylamino)butanoic acid;hydrochloride
CID 171155109
N-tert-butyl-2-[[(E)-3-phenylprop-2-enyl]amino]propanamide
CID 115605485
(Z)-3-phenyl-N-[(1S)-1-phenylethyl]prop-2-en-1-amine
CID 15311491
(E)-3-phenyl-N-[(1R)-1-phenylethyl]prop-2-en-1-amine
CID 7202013
3-methyl-2-[[(E)-3-phenylprop-2-enoyl]amino]butanoic acid
CID 6078411
(2R)-3-methyl-2-(3-phenylprop-2-enoylamino)butanoic acid
CID 79011095

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[[(E)-3-phenylprop-2-enyl]amino]butanoic acid;hydrochloride?
The IUPAC name of 3-methyl-2-[[(E)-3-phenylprop-2-enyl]amino]butanoic acid;hydrochloride (CID 51051827) is 3-methyl-2-[[(E)-3-phenylprop-2-enyl]amino]butanoic acid;hydrochloride.
What is the SMILES notation for 3-methyl-2-[[(E)-3-phenylprop-2-enyl]amino]butanoic acid;hydrochloride?
The canonical SMILES for 3-methyl-2-[[(E)-3-phenylprop-2-enyl]amino]butanoic acid;hydrochloride is CC(C)C(NC/C=C/c1ccccc1)C(=O)O.Cl.
What is the InChIKey of 3-methyl-2-[[(E)-3-phenylprop-2-enyl]amino]butanoic acid;hydrochloride?
The InChIKey is CSUFVOQPXKWJJO-MLBSPLJJSA-N. The full InChI is InChI=1S/C14H19NO2.ClH/c1-11(2)13(14(16)17)15-10-6-9-12-7-4-3-5-8-12;/h3-9,11,13,15H,10H2,1-2H3,(H,16,17);1H/b9-6+;.
What are the key properties of 3-methyl-2-[[(E)-3-phenylprop-2-enyl]amino]butanoic acid;hydrochloride?
3-methyl-2-[[(E)-3-phenylprop-2-enyl]amino]butanoic acid;hydrochloride has a molecular weight of 269.77 g/mol, XLogP of 2.82, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[[(E)-3-phenylprop-2-enyl]amino]butanoic acid;hydrochloride is sourced from PubChem (CID 51051827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).