2-[[(E)-3-phenylprop-2-enyl]amino]butan-1-ol;hydrochloride

C13H20ClNO — CID 17290182

IUPAC2-[[(E)-3-phenylprop-2-enyl]amino]butan-1-ol;hydrochloride
SMILESCCC(CO)NC/C=C/c1ccccc1.Cl
InChIInChI=1S/C13H19NO.ClH/c1-2-13(11-15)14-10-6-9-12-7-4-3-5-8-12;/h3-9,13-15H,2,10-11H2,1H3;1H/b9-6+;
InChIKeyIVUGBRMEZMFNJQ-MLBSPLJJSA-N
MW241.76 g/mol
LogP2.48
Rot. Bonds6

About 2-[[(E)-3-phenylprop-2-enyl]amino]butan-1-ol;hydrochloride

2-[[(E)-3-phenylprop-2-enyl]amino]butan-1-ol;hydrochloride (PubChem CID 17290182) has the molecular formula C13H20ClNO and a molecular weight of 241.76 g/mol. Its IUPAC name is 2-[[(E)-3-phenylprop-2-enyl]amino]butan-1-ol;hydrochloride.

Molecular Properties

Compound Name2-[[(E)-3-phenylprop-2-enyl]amino]butan-1-ol;hydrochloride
PubChem CID17290182
Molecular FormulaC13H20ClNO
Molecular Weight241.76 g/mol
Exact Mass241.12
IUPAC Name2-[[(E)-3-phenylprop-2-enyl]amino]butan-1-ol;hydrochloride
SMILESCCC(CO)NC/C=C/c1ccccc1.Cl
InChIInChI=1S/C13H19NO.ClH/c1-2-13(11-15)14-10-6-9-12-7-4-3-5-8-12;/h3-9,13-15H,2,10-11H2,1H3;1H/b9-6+;
InChIKeyIVUGBRMEZMFNJQ-MLBSPLJJSA-N
XLogP2.48
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.76
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-(3-phenylprop-2-enylamino)propane-1,3-diol
CID 77065033
(2R)-2-[[(E)-3-(4-fluorophenyl)prop-2-enyl]amino]butan-1-ol
CID 96907769
3-phenyl-N-propan-2-ylprop-2-en-1-amine
CID 54218883
3-methyl-2-[[(E)-3-phenylprop-2-enyl]amino]butanoic acid;hydrochloride
CID 51051827
(Z)-N-[(2R)-1-hydroxybutan-2-yl]-3-phenylprop-2-enamide
CID 92526114
(E)-3-phenyl-N-[(1R)-1-phenylethyl]prop-2-en-1-amine
CID 7202013
(Z)-3-phenyl-N-[(1S)-1-phenylethyl]prop-2-en-1-amine
CID 15311491
2-methyl-3-(3-phenylprop-2-enylamino)propan-1-ol
CID 76950990
(E)-N-(1-hydroxybutan-2-yl)-2-phenylethenesulfonamide
CID 43501665
3-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-(3-phenylprop-2-enylamino)propan-1-ol
CID 77439017
3-methyl-2-(3-phenylprop-2-enylamino)butanoic acid
CID 71827506
(2R)-2-[(2-methyl-2-phenylpropyl)amino]butan-1-ol
CID 103924317

Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-3-phenylprop-2-enyl]amino]butan-1-ol;hydrochloride?
The IUPAC name of 2-[[(E)-3-phenylprop-2-enyl]amino]butan-1-ol;hydrochloride (CID 17290182) is 2-[[(E)-3-phenylprop-2-enyl]amino]butan-1-ol;hydrochloride.
What is the SMILES notation for 2-[[(E)-3-phenylprop-2-enyl]amino]butan-1-ol;hydrochloride?
The canonical SMILES for 2-[[(E)-3-phenylprop-2-enyl]amino]butan-1-ol;hydrochloride is CCC(CO)NC/C=C/c1ccccc1.Cl.
What is the InChIKey of 2-[[(E)-3-phenylprop-2-enyl]amino]butan-1-ol;hydrochloride?
The InChIKey is IVUGBRMEZMFNJQ-MLBSPLJJSA-N. The full InChI is InChI=1S/C13H19NO.ClH/c1-2-13(11-15)14-10-6-9-12-7-4-3-5-8-12;/h3-9,13-15H,2,10-11H2,1H3;1H/b9-6+;.
What are the key properties of 2-[[(E)-3-phenylprop-2-enyl]amino]butan-1-ol;hydrochloride?
2-[[(E)-3-phenylprop-2-enyl]amino]butan-1-ol;hydrochloride has a molecular weight of 241.76 g/mol, XLogP of 2.48, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E)-3-phenylprop-2-enyl]amino]butan-1-ol;hydrochloride is sourced from PubChem (CID 17290182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).