2-[(5-chloro-2-methoxyphenyl)methyl]guanidine

C9H12ClN3O — CID 82284451

IUPAC2-[(5-chloro-2-methoxyphenyl)methyl]guanidine
SMILESCOc1ccc(Cl)cc1CN=C(N)N
InChIInChI=1S/C9H12ClN3O/c1-14-8-3-2-7(10)4-6(8)5-13-9(11)12/h2-4H,5H2,1H3,(H4,11,12,13)
InChIKeyLNYONWHQQFTCKJ-UHFFFAOYSA-N
MW213.67 g/mol
LogP1.12
Rot. Bonds3

About 2-[(5-chloro-2-methoxyphenyl)methyl]guanidine

2-[(5-chloro-2-methoxyphenyl)methyl]guanidine (PubChem CID 82284451) has the molecular formula C9H12ClN3O and a molecular weight of 213.67 g/mol. Its IUPAC name is 2-[(5-chloro-2-methoxyphenyl)methyl]guanidine.

Molecular Properties

Compound Name2-[(5-chloro-2-methoxyphenyl)methyl]guanidine
PubChem CID82284451
Molecular FormulaC9H12ClN3O
Molecular Weight213.67 g/mol
Exact Mass213.07
IUPAC Name2-[(5-chloro-2-methoxyphenyl)methyl]guanidine
SMILESCOc1ccc(Cl)cc1CN=C(N)N
InChIInChI=1S/C9H12ClN3O/c1-14-8-3-2-7(10)4-6(8)5-13-9(11)12/h2-4H,5H2,1H3,(H4,11,12,13)
InChIKeyLNYONWHQQFTCKJ-UHFFFAOYSA-N
XLogP1.12
TPSA73.63 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.67
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-[2-(5-chloro-2-methoxyphenyl)ethyl]guanidine
CID 95447663
4-chloro-2-[(5-chloro-2-methoxyphenyl)methyl]-1-methoxybenzene
CID 626547
1-[(5-chloro-2-methoxyphenyl)methyl]piperidin-1-ium
CID 3949230
4-chloro-2-(fluoromethyl)-1-methoxybenzene
CID 142810663
2-[(2,4-dimethoxyphenyl)methyl]guanidine;hydrochloride
CID 155435073
1-(5-chloro-2-methoxyphenyl)-3-ethylpentane-2,3-diol
CID 103449379
4-(5-chloro-2-methoxyphenyl)butanethioamide
CID 83933152
1-(5-chloro-2-methoxyphenyl)-3,3-dimethylbutan-2-ol
CID 62606334
4-(5-chloro-2-methoxyphenyl)butan-1-ol
CID 64513423
(2R)-2-(aminomethyl)-3-(5-chloro-2-methoxyphenyl)propanamide
CID 141153245
2-[2-(5-chloro-2-ethoxyphenyl)ethyl]guanidine;hydroiodide
CID 109467659
S-[(5-chloro-2-methoxyphenyl)methyl] N,N-dimethylcarbamothioate
CID 12769195

Frequently Asked Questions

What is the IUPAC name of 2-[(5-chloro-2-methoxyphenyl)methyl]guanidine?
The IUPAC name of 2-[(5-chloro-2-methoxyphenyl)methyl]guanidine (CID 82284451) is 2-[(5-chloro-2-methoxyphenyl)methyl]guanidine.
What is the SMILES notation for 2-[(5-chloro-2-methoxyphenyl)methyl]guanidine?
The canonical SMILES for 2-[(5-chloro-2-methoxyphenyl)methyl]guanidine is COc1ccc(Cl)cc1CN=C(N)N.
What is the InChIKey of 2-[(5-chloro-2-methoxyphenyl)methyl]guanidine?
The InChIKey is LNYONWHQQFTCKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClN3O/c1-14-8-3-2-7(10)4-6(8)5-13-9(11)12/h2-4H,5H2,1H3,(H4,11,12,13).
What are the key properties of 2-[(5-chloro-2-methoxyphenyl)methyl]guanidine?
2-[(5-chloro-2-methoxyphenyl)methyl]guanidine has a molecular weight of 213.67 g/mol, XLogP of 1.12, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-chloro-2-methoxyphenyl)methyl]guanidine is sourced from PubChem (CID 82284451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).