4-[(1S)-1-aminobut-3-enyl]phenol;hydrochloride

C10H14ClNO — CID 171217719

IUPAC4-[(1S)-1-aminobut-3-enyl]phenol;hydrochloride
SMILESC=CC[C@H](N)c1ccc(O)cc1.Cl
InChIInChI=1S/C10H13NO.ClH/c1-2-3-10(11)8-4-6-9(12)7-5-8;/h2,4-7,10,12H,1,3,11H2;1H/t10-;/m0./s1
InChIKeyANOBCCKNDJACQP-PPHPATTJSA-N
MW199.68 g/mol
LogP2.39
Rot. Bonds3

About 4-[(1S)-1-aminobut-3-enyl]phenol;hydrochloride

4-[(1S)-1-aminobut-3-enyl]phenol;hydrochloride (PubChem CID 171217719) has the molecular formula C10H14ClNO and a molecular weight of 199.68 g/mol. Its IUPAC name is 4-[(1S)-1-aminobut-3-enyl]phenol;hydrochloride.

Molecular Properties

Compound Name4-[(1S)-1-aminobut-3-enyl]phenol;hydrochloride
PubChem CID171217719
Molecular FormulaC10H14ClNO
Molecular Weight199.68 g/mol
Exact Mass199.08
IUPAC Name4-[(1S)-1-aminobut-3-enyl]phenol;hydrochloride
SMILESC=CC[C@H](N)c1ccc(O)cc1.Cl
InChIInChI=1S/C10H13NO.ClH/c1-2-3-10(11)8-4-6-9(12)7-5-8;/h2,4-7,10,12H,1,3,11H2;1H/t10-;/m0./s1
InChIKeyANOBCCKNDJACQP-PPHPATTJSA-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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4-[(1S)-1-aminopent-4-enyl]phenol
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3-[(1R)-1-aminobut-3-enyl]phenol;hydrochloride
CID 171198533
(1R)-1-(4-tert-butylphenyl)but-3-en-1-amine;hydrochloride
CID 171201850
(1R)-1-(4-ethylphenyl)but-3-en-1-amine;hydrochloride
CID 171211217
1-(4-tert-butylphenyl)but-3-en-1-amine
CID 112693451
4-[(1R)-1-aminobut-3-enyl]-2-chlorophenol
CID 55272146
4-[(1S)-1-aminobut-3-enyl]-N,N-dimethylaniline
CID 55270314
(1S)-1-(4-propan-2-yloxyphenyl)but-3-en-1-amine;hydrochloride
CID 171230366
5-(1-aminobut-3-enyl)-2-bromophenol
CID 130043206
(1S)-1-[4-(trifluoromethoxy)phenyl]but-3-en-1-amine;hydrochloride
CID 171227266
(1S)-1-(4-bromo-3-fluorophenyl)but-3-en-1-amine;hydrochloride
CID 171221316

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-aminobut-3-enyl]phenol;hydrochloride?
The IUPAC name of 4-[(1S)-1-aminobut-3-enyl]phenol;hydrochloride (CID 171217719) is 4-[(1S)-1-aminobut-3-enyl]phenol;hydrochloride.
What is the SMILES notation for 4-[(1S)-1-aminobut-3-enyl]phenol;hydrochloride?
The canonical SMILES for 4-[(1S)-1-aminobut-3-enyl]phenol;hydrochloride is C=CC[C@H](N)c1ccc(O)cc1.Cl.
What is the InChIKey of 4-[(1S)-1-aminobut-3-enyl]phenol;hydrochloride?
The InChIKey is ANOBCCKNDJACQP-PPHPATTJSA-N. The full InChI is InChI=1S/C10H13NO.ClH/c1-2-3-10(11)8-4-6-9(12)7-5-8;/h2,4-7,10,12H,1,3,11H2;1H/t10-;/m0./s1.
What are the key properties of 4-[(1S)-1-aminobut-3-enyl]phenol;hydrochloride?
4-[(1S)-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 4-[(1S)-1-aminobut-3-enyl]phenol;hydrochloride is sourced from PubChem (CID 171217719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).