4-[(1S)-1-aminopent-4-enyl]-2-chloro-6-methoxyphenol;hydrochloride

C12H17Cl2NO2 — CID 171235008

IUPAC4-[(1S)-1-aminopent-4-enyl]-2-chloro-6-methoxyphenol;hydrochloride
SMILESC=CCC[C@H](N)c1cc(Cl)c(O)c(OC)c1.Cl
InChIInChI=1S/C12H16ClNO2.ClH/c1-3-4-5-10(14)8-6-9(13)12(15)11(7-8)16-2;/h3,6-7,10,15H,1,4-5,14H2,2H3;1H/t10-;/m0./s1
InChIKeyPDVPVFVVTFWXRR-PPHPATTJSA-N
MW278.18 g/mol
LogP3.44
Rot. Bonds5

About 4-[(1S)-1-aminopent-4-enyl]-2-chloro-6-methoxyphenol;hydrochloride

4-[(1S)-1-aminopent-4-enyl]-2-chloro-6-methoxyphenol;hydrochloride (PubChem CID 171235008) has the molecular formula C12H17Cl2NO2 and a molecular weight of 278.18 g/mol. Its IUPAC name is 4-[(1S)-1-aminopent-4-enyl]-2-chloro-6-methoxyphenol;hydrochloride.

Molecular Properties

Compound Name4-[(1S)-1-aminopent-4-enyl]-2-chloro-6-methoxyphenol;hydrochloride
PubChem CID171235008
Molecular FormulaC12H17Cl2NO2
Molecular Weight278.18 g/mol
Exact Mass277.06
IUPAC Name4-[(1S)-1-aminopent-4-enyl]-2-chloro-6-methoxyphenol;hydrochloride
SMILESC=CCC[C@H](N)c1cc(Cl)c(O)c(OC)c1.Cl
InChIInChI=1S/C12H16ClNO2.ClH/c1-3-4-5-10(14)8-6-9(13)12(15)11(7-8)16-2;/h3,6-7,10,15H,1,4-5,14H2,2H3;1H/t10-;/m0./s1
InChIKeyPDVPVFVVTFWXRR-PPHPATTJSA-N
XLogP3.44
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.18
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[(1R)-1-aminopent-4-enyl]-2,6-dichlorophenol;hydrochloride
CID 171205248
4-[(1S)-1-aminopent-4-enyl]-2,6-dichlorophenol
CID 171224819
4-[(1R)-1-aminopent-4-enyl]-2-bromo-6-methoxyphenol
CID 171206579
4-[(1S)-1-aminopent-4-enyl]-2-bromo-6-methoxyphenol
CID 171226153
2-chloro-4-[(1S)-1,2-diaminoethyl]-6-methoxyphenol;hydrochloride
CID 171215335
(1S)-1-(3,4,5-trimethoxyphenyl)pent-4-en-1-amine
CID 171219154
4-[(1S)-1-amino-3-methylbut-3-enyl]-2-chloro-6-methoxyphenol
CID 171235009
4-[(1S)-1-amino-2-cyclopropylethyl]-2-chloro-6-methoxyphenol
CID 171234989
2-[(1S)-1-aminopent-4-enyl]-4-bromo-6-methoxyphenol;hydrochloride
CID 171232519
4-[(1S)-1-amino-2,2-difluoroethyl]-2-chloro-6-methoxyphenol;hydrochloride
CID 171251487
4-[(1S)-1-amino-2,2-dimethylpropyl]-2-chloro-6-methoxyphenol;hydrochloride
CID 171244763
4-[(1S)-1,3-diaminopropyl]-2,6-dimethoxyphenol
CID 171219296

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-aminopent-4-enyl]-2-chloro-6-methoxyphenol;hydrochloride?
The IUPAC name of 4-[(1S)-1-aminopent-4-enyl]-2-chloro-6-methoxyphenol;hydrochloride (CID 171235008) is 4-[(1S)-1-aminopent-4-enyl]-2-chloro-6-methoxyphenol;hydrochloride.
What is the SMILES notation for 4-[(1S)-1-aminopent-4-enyl]-2-chloro-6-methoxyphenol;hydrochloride?
The canonical SMILES for 4-[(1S)-1-aminopent-4-enyl]-2-chloro-6-methoxyphenol;hydrochloride is C=CCC[C@H](N)c1cc(Cl)c(O)c(OC)c1.Cl.
What is the InChIKey of 4-[(1S)-1-aminopent-4-enyl]-2-chloro-6-methoxyphenol;hydrochloride?
The InChIKey is PDVPVFVVTFWXRR-PPHPATTJSA-N. The full InChI is InChI=1S/C12H16ClNO2.ClH/c1-3-4-5-10(14)8-6-9(13)12(15)11(7-8)16-2;/h3,6-7,10,15H,1,4-5,14H2,2H3;1H/t10-;/m0./s1.
What are the key properties of 4-[(1S)-1-aminopent-4-enyl]-2-chloro-6-methoxyphenol;hydrochloride?
4-[(1S)-1-aminopent-4-enyl]-2-chloro-6-methoxyphenol;hydrochloride has a molecular weight of 278.18 g/mol, XLogP of 3.44, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-1-aminopent-4-enyl]-2-chloro-6-methoxyphenol;hydrochloride is sourced from PubChem (CID 171235008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).