2-[(1S)-1-aminopent-4-enyl]-3-methoxyphenol

C12H17NO2 — CID 171235946

IUPAC2-[(1S)-1-aminopent-4-enyl]-3-methoxyphenol
SMILESC=CCC[C@H](N)c1c(O)cccc1OC
InChIInChI=1S/C12H17NO2/c1-3-4-6-9(13)12-10(14)7-5-8-11(12)15-2/h3,5,7-9,14H,1,4,6,13H2,2H3/t9-/m0/s1
InChIKeyYSQRPWLPNISNIV-VIFPVBQESA-N
MW207.27 g/mol
LogP2.37
Rot. Bonds5

About 2-[(1S)-1-aminopent-4-enyl]-3-methoxyphenol

2-[(1S)-1-aminopent-4-enyl]-3-methoxyphenol (PubChem CID 171235946) has the molecular formula C12H17NO2 and a molecular weight of 207.27 g/mol. Its IUPAC name is 2-[(1S)-1-aminopent-4-enyl]-3-methoxyphenol.

Molecular Properties

Compound Name2-[(1S)-1-aminopent-4-enyl]-3-methoxyphenol
PubChem CID171235946
Molecular FormulaC12H17NO2
Molecular Weight207.27 g/mol
Exact Mass207.13
IUPAC Name2-[(1S)-1-aminopent-4-enyl]-3-methoxyphenol
SMILESC=CCC[C@H](N)c1c(O)cccc1OC
InChIInChI=1S/C12H17NO2/c1-3-4-6-9(13)12-10(14)7-5-8-11(12)15-2/h3,5,7-9,14H,1,4,6,13H2,2H3/t9-/m0/s1
InChIKeyYSQRPWLPNISNIV-VIFPVBQESA-N
XLogP2.37
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.27
LogP ≤ 52.37
H-Bond Donors ≤ 52
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

2-[(1S)-1-aminobut-3-enyl]-3-methoxyphenol;hydrochloride
CID 171235923
1-(2-methoxyphenyl)pent-4-en-1-amine
CID 15884723
2-(1-amino-2-hydroxyethyl)-3-methoxyphenol
CID 77129655
2-[(1R)-1-aminopentyl]-3-methoxyphenol;hydrochloride
CID 171216291
2-[(1R)-1-amino-4-hydroxybutyl]-3-methoxyphenol;hydrochloride
CID 171216328
2-[(1S)-1-aminopropyl]-3-methoxyphenol;hydrochloride
CID 171235918
2-[(1R)-1-amino-2-cyclopropylethyl]-3-methoxyphenol
CID 171216296
(1R)-1-(2-fluoro-3-methoxyphenyl)pent-4-en-1-amine;hydrochloride
CID 171205721
(1S)-1-(2,6-dimethoxyphenyl)but-3-en-1-amine;hydrochloride
CID 171220704
(1R)-1-(2,6-difluoro-3-methoxyphenyl)pent-4-en-1-amine;hydrochloride
CID 171215754
(3R)-3-amino-3-(2,6-dimethoxyphenyl)propan-1-ol;hydrochloride
CID 171201207
(1S)-1-(2,6-dimethoxyphenyl)-3-fluoropropan-1-amine
CID 171220717

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-aminopent-4-enyl]-3-methoxyphenol?
The IUPAC name of 2-[(1S)-1-aminopent-4-enyl]-3-methoxyphenol (CID 171235946) is 2-[(1S)-1-aminopent-4-enyl]-3-methoxyphenol.
What is the SMILES notation for 2-[(1S)-1-aminopent-4-enyl]-3-methoxyphenol?
The canonical SMILES for 2-[(1S)-1-aminopent-4-enyl]-3-methoxyphenol is C=CCC[C@H](N)c1c(O)cccc1OC.
What is the InChIKey of 2-[(1S)-1-aminopent-4-enyl]-3-methoxyphenol?
The InChIKey is YSQRPWLPNISNIV-VIFPVBQESA-N. The full InChI is InChI=1S/C12H17NO2/c1-3-4-6-9(13)12-10(14)7-5-8-11(12)15-2/h3,5,7-9,14H,1,4,6,13H2,2H3/t9-/m0/s1.
What are the key properties of 2-[(1S)-1-aminopent-4-enyl]-3-methoxyphenol?
2-[(1S)-1-aminopent-4-enyl]-3-methoxyphenol has a molecular weight of 207.27 g/mol, XLogP of 2.37, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-aminopent-4-enyl]-3-methoxyphenol is sourced from PubChem (CID 171235946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).