4-[(1S)-1-aminopent-4-enyl]benzene-1,3-diol

C11H15NO2 — CID 171219662

IUPAC4-[(1S)-1-aminopent-4-enyl]benzene-1,3-diol
SMILESC=CCC[C@H](N)c1ccc(O)cc1O
InChIInChI=1S/C11H15NO2/c1-2-3-4-10(12)9-6-5-8(13)7-11(9)14/h2,5-7,10,13-14H,1,3-4,12H2/t10-/m0/s1
InChIKeyNOLYBZFARXPIRU-JTQLQIEISA-N
MW193.25 g/mol
LogP2.06
Rot. Bonds4

About 4-[(1S)-1-aminopent-4-enyl]benzene-1,3-diol

4-[(1S)-1-aminopent-4-enyl]benzene-1,3-diol (PubChem CID 171219662) has the molecular formula C11H15NO2 and a molecular weight of 193.25 g/mol. Its IUPAC name is 4-[(1S)-1-aminopent-4-enyl]benzene-1,3-diol.

Molecular Properties

Compound Name4-[(1S)-1-aminopent-4-enyl]benzene-1,3-diol
PubChem CID171219662
Molecular FormulaC11H15NO2
Molecular Weight193.25 g/mol
Exact Mass193.11
IUPAC Name4-[(1S)-1-aminopent-4-enyl]benzene-1,3-diol
SMILESC=CCC[C@H](N)c1ccc(O)cc1O
InChIInChI=1S/C11H15NO2/c1-2-3-4-10(12)9-6-5-8(13)7-11(9)14/h2,5-7,10,13-14H,1,3-4,12H2/t10-/m0/s1
InChIKeyNOLYBZFARXPIRU-JTQLQIEISA-N
XLogP2.06
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.25
LogP ≤ 52.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4-[(1S)-1-aminopent-4-enyl]benzene-1,3-diol;hydrochloride
CID 171219663
4-[(1R)-1-amino-3-hydroxypropyl]benzene-1,3-diol;hydrochloride
CID 171200142
4-[(1R)-1-amino-4-methylpentyl]benzene-1,3-diol
CID 171200136
4-[(1S)-1-aminopent-4-enyl]phenol
CID 171217735
3-[(1S)-1-aminopent-4-enyl]-4-nitrophenol
CID 171226040
4-(1-amino-2-fluoroethyl)benzene-1,3-diol
CID 130061010
2-[(1R)-1-aminopent-4-enyl]-4-fluorophenol
CID 171198968
2-[(1S)-1-aminopent-4-enyl]-4-chlorophenol
CID 171217147
4-[(1R)-1-aminopent-4-enyl]naphthalen-1-ol;hydrochloride
CID 171208914
4-[(1S)-1-aminopropyl]benzene-1,3-diol
CID 55255477
4-[(1S)-1-aminopropyl]benzene-1,3-diol;hydrochloride
CID 171219642
(3S)-3-amino-3-(2,4-dihydroxyphenyl)propanoic acid
CID 9152250

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-aminopent-4-enyl]benzene-1,3-diol?
The IUPAC name of 4-[(1S)-1-aminopent-4-enyl]benzene-1,3-diol (CID 171219662) is 4-[(1S)-1-aminopent-4-enyl]benzene-1,3-diol.
What is the SMILES notation for 4-[(1S)-1-aminopent-4-enyl]benzene-1,3-diol?
The canonical SMILES for 4-[(1S)-1-aminopent-4-enyl]benzene-1,3-diol is C=CCC[C@H](N)c1ccc(O)cc1O.
What is the InChIKey of 4-[(1S)-1-aminopent-4-enyl]benzene-1,3-diol?
The InChIKey is NOLYBZFARXPIRU-JTQLQIEISA-N. The full InChI is InChI=1S/C11H15NO2/c1-2-3-4-10(12)9-6-5-8(13)7-11(9)14/h2,5-7,10,13-14H,1,3-4,12H2/t10-/m0/s1.
What are the key properties of 4-[(1S)-1-aminopent-4-enyl]benzene-1,3-diol?
4-[(1S)-1-aminopent-4-enyl]benzene-1,3-diol has a molecular weight of 193.25 g/mol, XLogP of 2.06, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-1-aminopent-4-enyl]benzene-1,3-diol is sourced from PubChem (CID 171219662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).