(5-chloro-2-hydroxyphenyl)methyl-methanidylazanium

C8H10ClNO — CID 58907459

IUPAC(5-chloro-2-hydroxyphenyl)methyl-methanidylazanium
SMILES[CH2-][NH2+]Cc1cc(Cl)ccc1O
InChIInChI=1S/C8H10ClNO/c1-10-5-6-4-7(9)2-3-8(6)11/h2-4,11H,1,5,10H2
InChIKeyDBNQTGSHSIRWQA-UHFFFAOYSA-N
MW171.63 g/mol
LogP0.90
Rot. Bonds2

About (5-chloro-2-hydroxyphenyl)methyl-methanidylazanium

(5-chloro-2-hydroxyphenyl)methyl-methanidylazanium (PubChem CID 58907459) has the molecular formula C8H10ClNO and a molecular weight of 171.63 g/mol. Its IUPAC name is (5-chloro-2-hydroxyphenyl)methyl-methanidylazanium.

Molecular Properties

Compound Name(5-chloro-2-hydroxyphenyl)methyl-methanidylazanium
PubChem CID58907459
Molecular FormulaC8H10ClNO
Molecular Weight171.63 g/mol
Exact Mass171.05
IUPAC Name(5-chloro-2-hydroxyphenyl)methyl-methanidylazanium
SMILES[CH2-][NH2+]Cc1cc(Cl)ccc1O
InChIInChI=1S/C8H10ClNO/c1-10-5-6-4-7(9)2-3-8(6)11/h2-4,11H,1,5,10H2
InChIKeyDBNQTGSHSIRWQA-UHFFFAOYSA-N
XLogP0.90
TPSA36.84 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.63
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-(bromomethyl)-4-chlorophenol
CID 67740326
4-chloro-2-(2-methylprop-2-enyl)phenol
CID 57370913
4-chloro-2-[[5-chloro-3-[(5-chloro-2-hydroxyphenyl)methyl]-2-hydroxyphenyl]methyl]-6-[(5-chloro-2-hydroxyphenyl)methyl]phenol
CID 12772656
4-chloro-2-(isocyanomethyl)phenol
CID 83480800
2-[[amino(methyl)amino]methyl]-4-chlorophenol
CID 130033260
2-(2-aminooxyethyl)-4-chlorophenol
CID 117280923
4-chloro-2-(6-chlorohexyl)phenol
CID 139899855
4-chloro(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1,2-diol
CID 171689350
2-[(2S)-3-bromo-2-hydroxypropyl]-4-chlorophenol
CID 68964589
4-chloro-2-[(dipropylamino)methyl]phenol
CID 82977690
4-chloro-2-[(3-chloro-5-hydroxyphenyl)methyl]phenol
CID 21288827
2-[[2-aminoethyl(methyl)amino]methyl]-4-chlorophenol
CID 62682725

Frequently Asked Questions

What is the IUPAC name of (5-chloro-2-hydroxyphenyl)methyl-methanidylazanium?
The IUPAC name of (5-chloro-2-hydroxyphenyl)methyl-methanidylazanium (CID 58907459) is (5-chloro-2-hydroxyphenyl)methyl-methanidylazanium.
What is the SMILES notation for (5-chloro-2-hydroxyphenyl)methyl-methanidylazanium?
The canonical SMILES for (5-chloro-2-hydroxyphenyl)methyl-methanidylazanium is [CH2-][NH2+]Cc1cc(Cl)ccc1O.
What is the InChIKey of (5-chloro-2-hydroxyphenyl)methyl-methanidylazanium?
The InChIKey is DBNQTGSHSIRWQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10ClNO/c1-10-5-6-4-7(9)2-3-8(6)11/h2-4,11H,1,5,10H2.
What are the key properties of (5-chloro-2-hydroxyphenyl)methyl-methanidylazanium?
(5-chloro-2-hydroxyphenyl)methyl-methanidylazanium has a molecular weight of 171.63 g/mol, XLogP of 0.90, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-2-hydroxyphenyl)methyl-methanidylazanium is sourced from PubChem (CID 58907459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).