1-amino-3-(5-chloro-2-methoxyphenyl)-2-(2-methylpropyl)guanidine

C12H19ClN4O — CID 116512144

IUPAC1-amino-3-(5-chloro-2-methoxyphenyl)-2-(2-methylpropyl)guanidine
SMILESCOc1ccc(Cl)cc1N/C(=N/CC(C)C)NN
InChIInChI=1S/C12H19ClN4O/c1-8(2)7-15-12(17-14)16-10-6-9(13)4-5-11(10)18-3/h4-6,8H,7,14H2,1-3H3,(H2,15,16,17)
InChIKeySWJMTOYICUTQJK-UHFFFAOYSA-N
MW270.76 g/mol
LogP2.24
Rot. Bonds4

About 1-amino-3-(5-chloro-2-methoxyphenyl)-2-(2-methylpropyl)guanidine

1-amino-3-(5-chloro-2-methoxyphenyl)-2-(2-methylpropyl)guanidine (PubChem CID 116512144) has the molecular formula C12H19ClN4O and a molecular weight of 270.76 g/mol. Its IUPAC name is 1-amino-3-(5-chloro-2-methoxyphenyl)-2-(2-methylpropyl)guanidine.

Molecular Properties

Compound Name1-amino-3-(5-chloro-2-methoxyphenyl)-2-(2-methylpropyl)guanidine
PubChem CID116512144
Molecular FormulaC12H19ClN4O
Molecular Weight270.76 g/mol
Exact Mass270.12
IUPAC Name1-amino-3-(5-chloro-2-methoxyphenyl)-2-(2-methylpropyl)guanidine
SMILESCOc1ccc(Cl)cc1N/C(=N/CC(C)C)NN
InChIInChI=1S/C12H19ClN4O/c1-8(2)7-15-12(17-14)16-10-6-9(13)4-5-11(10)18-3/h4-6,8H,7,14H2,1-3H3,(H2,15,16,17)
InChIKeySWJMTOYICUTQJK-UHFFFAOYSA-N
XLogP2.24
TPSA71.67 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.76
LogP ≤ 52.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-amino-N-(5-chloro-2-methoxyphenyl)propanamide;hydrochloride
CID 119262144
1-amino-3-(5-chloro-2-fluorophenyl)-2-(2-methoxyethyl)guanidine
CID 116513201
ethyl 4-(5-chloro-2-methoxyanilino)-4-oxobutanoate
CID 9073367
N-(5-chloro-2-methoxyphenyl)-2-propan-2-yloxyacetamide
CID 47412284
1-amino-3-(2,5-dichlorophenyl)-2-(3-methoxypropyl)guanidine
CID 116511445
2-[(5-chloro-2-methoxyphenyl)carbamoylamino]-3-hydroxypropanoic acid
CID 61184240
2-chloro-N-(5-chloro-2-methoxyphenyl)acetamide
CID 776663
3-(5-chloro-2-methoxyanilino)-2-methyl-3-oxopropanoic acid
CID 83550581
N-(5-chloro-2-methoxyphenyl)-3-(diaminomethylideneamino)propanamide;hydrobromide
CID 131958555
5-chloro-2-methoxy-N-(5-methylhexan-2-yl)aniline
CID 43100580
N'-(5-chloro-2-methoxyphenyl)butanediamide
CID 94271903
1-(aminocarbamothioylamino)-3-(5-chloro-2-methoxyphenyl)urea
CID 4160329

Frequently Asked Questions

What is the IUPAC name of 1-amino-3-(5-chloro-2-methoxyphenyl)-2-(2-methylpropyl)guanidine?
The IUPAC name of 1-amino-3-(5-chloro-2-methoxyphenyl)-2-(2-methylpropyl)guanidine (CID 116512144) is 1-amino-3-(5-chloro-2-methoxyphenyl)-2-(2-methylpropyl)guanidine.
What is the SMILES notation for 1-amino-3-(5-chloro-2-methoxyphenyl)-2-(2-methylpropyl)guanidine?
The canonical SMILES for 1-amino-3-(5-chloro-2-methoxyphenyl)-2-(2-methylpropyl)guanidine is COc1ccc(Cl)cc1N/C(=N/CC(C)C)NN.
What is the InChIKey of 1-amino-3-(5-chloro-2-methoxyphenyl)-2-(2-methylpropyl)guanidine?
The InChIKey is SWJMTOYICUTQJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19ClN4O/c1-8(2)7-15-12(17-14)16-10-6-9(13)4-5-11(10)18-3/h4-6,8H,7,14H2,1-3H3,(H2,15,16,17).
What are the key properties of 1-amino-3-(5-chloro-2-methoxyphenyl)-2-(2-methylpropyl)guanidine?
1-amino-3-(5-chloro-2-methoxyphenyl)-2-(2-methylpropyl)guanidine has a molecular weight of 270.76 g/mol, XLogP of 2.24, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-(5-chloro-2-methoxyphenyl)-2-(2-methylpropyl)guanidine is sourced from PubChem (CID 116512144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).