4-[(1S)-1-aminoprop-2-enyl]-2-chlorophenol;hydrochloride

C9H11Cl2NO — CID 171221995

IUPAC4-[(1S)-1-aminoprop-2-enyl]-2-chlorophenol;hydrochloride
SMILESC=C[C@H](N)c1ccc(O)c(Cl)c1.Cl
InChIInChI=1S/C9H10ClNO.ClH/c1-2-8(11)6-3-4-9(12)7(10)5-6;/h2-5,8,12H,1,11H2;1H/t8-;/m0./s1
InChIKeyUYDKRRBXWQCURY-QRPNPIFTSA-N
MW220.10 g/mol
LogP2.65
Rot. Bonds2

About 4-[(1S)-1-aminoprop-2-enyl]-2-chlorophenol;hydrochloride

4-[(1S)-1-aminoprop-2-enyl]-2-chlorophenol;hydrochloride (PubChem CID 171221995) has the molecular formula C9H11Cl2NO and a molecular weight of 220.10 g/mol. Its IUPAC name is 4-[(1S)-1-aminoprop-2-enyl]-2-chlorophenol;hydrochloride.

Molecular Properties

Compound Name4-[(1S)-1-aminoprop-2-enyl]-2-chlorophenol;hydrochloride
PubChem CID171221995
Molecular FormulaC9H11Cl2NO
Molecular Weight220.10 g/mol
Exact Mass219.02
IUPAC Name4-[(1S)-1-aminoprop-2-enyl]-2-chlorophenol;hydrochloride
SMILESC=C[C@H](N)c1ccc(O)c(Cl)c1.Cl
InChIInChI=1S/C9H10ClNO.ClH/c1-2-8(11)6-3-4-9(12)7(10)5-6;/h2-5,8,12H,1,11H2;1H/t8-;/m0./s1
InChIKeyUYDKRRBXWQCURY-QRPNPIFTSA-N
XLogP2.65
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.10
LogP ≤ 52.65
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

4-[(1R)-1-aminoprop-2-enyl]-2-chlorophenol;hydrochloride
CID 171202442
4-[(1S)-1-aminoprop-2-enyl]benzene-1,2-diol
CID 130618463
4-[(1R)-1-aminoprop-2-enyl]-2,6-dichlorophenol;hydrochloride
CID 171205225
4-[(1R)-1-aminobut-3-enyl]-2-chlorophenol
CID 55272146
(1R)-1-(3-chloro-4-fluorophenyl)prop-2-en-1-amine
CID 55278214
1-(3-chloro-4-fluorophenyl)prop-2-en-1-amine
CID 55271412
4-[(1S)-1-amino-2-hydroxyethyl]-2-chlorophenol
CID 55277962
4-[(1S)-1-amino-3,3-difluoropropyl]-2-chlorophenol;hydrochloride
CID 171312952
1-(4-chlorophenyl)prop-2-en-1-amine
CID 12987192
4-[(1R,2S)-1-amino-2-hydroxypropyl]-2-chlorophenol
CID 131030201
(2S)-2-amino-2-(3-chloro-4-hydroxyphenyl)acetic acid
CID 11401421
4-[(1R)-1-amino-3-hydroxypropyl]-2-chlorophenol
CID 130691653

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-aminoprop-2-enyl]-2-chlorophenol;hydrochloride?
The IUPAC name of 4-[(1S)-1-aminoprop-2-enyl]-2-chlorophenol;hydrochloride (CID 171221995) is 4-[(1S)-1-aminoprop-2-enyl]-2-chlorophenol;hydrochloride.
What is the SMILES notation for 4-[(1S)-1-aminoprop-2-enyl]-2-chlorophenol;hydrochloride?
The canonical SMILES for 4-[(1S)-1-aminoprop-2-enyl]-2-chlorophenol;hydrochloride is C=C[C@H](N)c1ccc(O)c(Cl)c1.Cl.
What is the InChIKey of 4-[(1S)-1-aminoprop-2-enyl]-2-chlorophenol;hydrochloride?
The InChIKey is UYDKRRBXWQCURY-QRPNPIFTSA-N. The full InChI is InChI=1S/C9H10ClNO.ClH/c1-2-8(11)6-3-4-9(12)7(10)5-6;/h2-5,8,12H,1,11H2;1H/t8-;/m0./s1.
What are the key properties of 4-[(1S)-1-aminoprop-2-enyl]-2-chlorophenol;hydrochloride?
4-[(1S)-1-aminoprop-2-enyl]-2-chlorophenol;hydrochloride has a molecular weight of 220.10 g/mol, XLogP of 2.65, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-1-aminoprop-2-enyl]-2-chlorophenol;hydrochloride is sourced from PubChem (CID 171221995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).