3-[(1R)-1-aminobut-3-enyl]phenol;hydrochloride

C10H14ClNO — CID 171198533

IUPAC3-[(1R)-1-aminobut-3-enyl]phenol;hydrochloride
SMILESC=CC[C@@H](N)c1cccc(O)c1.Cl
InChIInChI=1S/C10H13NO.ClH/c1-2-4-10(11)8-5-3-6-9(12)7-8;/h2-3,5-7,10,12H,1,4,11H2;1H/t10-;/m1./s1
InChIKeySRKSSFKGWCLWCI-HNCPQSOCSA-N
MW199.68 g/mol
LogP2.39
Rot. Bonds3

About 3-[(1R)-1-aminobut-3-enyl]phenol;hydrochloride

3-[(1R)-1-aminobut-3-enyl]phenol;hydrochloride (PubChem CID 171198533) has the molecular formula C10H14ClNO and a molecular weight of 199.68 g/mol. Its IUPAC name is 3-[(1R)-1-aminobut-3-enyl]phenol;hydrochloride.

Molecular Properties

Compound Name3-[(1R)-1-aminobut-3-enyl]phenol;hydrochloride
PubChem CID171198533
Molecular FormulaC10H14ClNO
Molecular Weight199.68 g/mol
Exact Mass199.08
IUPAC Name3-[(1R)-1-aminobut-3-enyl]phenol;hydrochloride
SMILESC=CC[C@@H](N)c1cccc(O)c1.Cl
InChIInChI=1S/C10H13NO.ClH/c1-2-4-10(11)8-5-3-6-9(12)7-8;/h2-3,5-7,10,12H,1,4,11H2;1H/t10-;/m1./s1
InChIKeySRKSSFKGWCLWCI-HNCPQSOCSA-N
XLogP2.39
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.68
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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CID 138989201
4-[(1S)-1-aminobut-3-enyl]phenol;hydrochloride
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(1R)-1-(3-chlorophenyl)but-3-en-1-amine
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3-(1-amino-2-fluoroethyl)phenol
CID 83815443
(1R)-1-(3-ethylphenyl)but-3-en-1-amine
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3-[(1S)-1-amino-2-cyclopropylethyl]phenol;hydrochloride
CID 171218055
(3R)-3-amino-3-(3-hydroxyphenyl)propanenitrile;hydrochloride
CID 171260279
3-[(1S)-1-aminobut-3-enyl]benzonitrile
CID 55292155
3-[(1S)-1-amino-4-methylpentyl]phenol;hydrochloride
CID 171218072
4-[(1R)-1-aminobut-3-enyl]-2-chlorophenol
CID 55272146
3-[(1R)-1-amino-3-methylbutyl]phenol
CID 130824054

Frequently Asked Questions

What is the IUPAC name of 3-[(1R)-1-aminobut-3-enyl]phenol;hydrochloride?
The IUPAC name of 3-[(1R)-1-aminobut-3-enyl]phenol;hydrochloride (CID 171198533) is 3-[(1R)-1-aminobut-3-enyl]phenol;hydrochloride.
What is the SMILES notation for 3-[(1R)-1-aminobut-3-enyl]phenol;hydrochloride?
The canonical SMILES for 3-[(1R)-1-aminobut-3-enyl]phenol;hydrochloride is C=CC[C@@H](N)c1cccc(O)c1.Cl.
What is the InChIKey of 3-[(1R)-1-aminobut-3-enyl]phenol;hydrochloride?
The InChIKey is SRKSSFKGWCLWCI-HNCPQSOCSA-N. The full InChI is InChI=1S/C10H13NO.ClH/c1-2-4-10(11)8-5-3-6-9(12)7-8;/h2-3,5-7,10,12H,1,4,11H2;1H/t10-;/m1./s1.
What are the key properties of 3-[(1R)-1-aminobut-3-enyl]phenol;hydrochloride?
3-[(1R)-1-aminobut-3-enyl]phenol;hydrochloride has a molecular weight of 199.68 g/mol, XLogP of 2.39, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R)-1-aminobut-3-enyl]phenol;hydrochloride is sourced from PubChem (CID 171198533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).