3-amino-1-(4-methoxyphenyl)-1-methyl-2-(2-methylpropyl)guanidine

C13H22N4O — CID 116514243

IUPAC3-amino-1-(4-methoxyphenyl)-1-methyl-2-(2-methylpropyl)guanidine
SMILESCOc1ccc(N(C)/C(=N/CC(C)C)NN)cc1
InChIInChI=1S/C13H22N4O/c1-10(2)9-15-13(16-14)17(3)11-5-7-12(18-4)8-6-11/h5-8,10H,9,14H2,1-4H3,(H,15,16)
InChIKeyHAQRCGBOBAYDFC-UHFFFAOYSA-N
MW250.35 g/mol
LogP1.61
Rot. Bonds4

About 3-amino-1-(4-methoxyphenyl)-1-methyl-2-(2-methylpropyl)guanidine

3-amino-1-(4-methoxyphenyl)-1-methyl-2-(2-methylpropyl)guanidine (PubChem CID 116514243) has the molecular formula C13H22N4O and a molecular weight of 250.35 g/mol. Its IUPAC name is 3-amino-1-(4-methoxyphenyl)-1-methyl-2-(2-methylpropyl)guanidine.

Molecular Properties

Compound Name3-amino-1-(4-methoxyphenyl)-1-methyl-2-(2-methylpropyl)guanidine
PubChem CID116514243
Molecular FormulaC13H22N4O
Molecular Weight250.35 g/mol
Exact Mass250.18
IUPAC Name3-amino-1-(4-methoxyphenyl)-1-methyl-2-(2-methylpropyl)guanidine
SMILESCOc1ccc(N(C)/C(=N/CC(C)C)NN)cc1
InChIInChI=1S/C13H22N4O/c1-10(2)9-15-13(16-14)17(3)11-5-7-12(18-4)8-6-11/h5-8,10H,9,14H2,1-4H3,(H,15,16)
InChIKeyHAQRCGBOBAYDFC-UHFFFAOYSA-N
XLogP1.61
TPSA62.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.35
LogP ≤ 51.61
H-Bond Donors ≤ 52
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

3-amino-1-methyl-2-(2-methylpropyl)-1-phenylguanidine
CID 116512868
3-amino-1,1-dimethyl-2-(2-methylpropyl)guanidine
CID 104883395
4-methoxy-N'-(2-methylpropyl)benzenecarboximidamide
CID 15258622
2-hydroxy-1-(4-methoxyphenyl)-1-methylguanidine
CID 62482698
1-(4-methoxyphenyl)-1-methyl-3-propan-2-ylthiourea
CID 116508181
3,3-dibromo-N-(4-methoxyphenyl)-N,2-dimethylpropanamide
CID 102127116
(4-methoxyphenyl)-methylcarbamic acid
CID 22047987
N-(1-hydrazinyl-1-oxopropan-2-yl)-N-(4-methoxyphenyl)methanesulfonamide
CID 91671599
(2S)-3-hydroxy-2-[[(4-methoxyphenyl)-methylcarbamoyl]amino]propanoic acid
CID 62001547
1-(4-methoxyphenyl)-1,3-dimethylurea
CID 116655338
(2S)-2-[[(4-methoxyphenyl)-methylcarbamoyl]amino]propanoic acid
CID 62002877
1-(4-cyanophenyl)-1-methyl-2-(2-methylpropyl)guanidine
CID 55140815

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-(4-methoxyphenyl)-1-methyl-2-(2-methylpropyl)guanidine?
The IUPAC name of 3-amino-1-(4-methoxyphenyl)-1-methyl-2-(2-methylpropyl)guanidine (CID 116514243) is 3-amino-1-(4-methoxyphenyl)-1-methyl-2-(2-methylpropyl)guanidine.
What is the SMILES notation for 3-amino-1-(4-methoxyphenyl)-1-methyl-2-(2-methylpropyl)guanidine?
The canonical SMILES for 3-amino-1-(4-methoxyphenyl)-1-methyl-2-(2-methylpropyl)guanidine is COc1ccc(N(C)/C(=N/CC(C)C)NN)cc1.
What is the InChIKey of 3-amino-1-(4-methoxyphenyl)-1-methyl-2-(2-methylpropyl)guanidine?
The InChIKey is HAQRCGBOBAYDFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O/c1-10(2)9-15-13(16-14)17(3)11-5-7-12(18-4)8-6-11/h5-8,10H,9,14H2,1-4H3,(H,15,16).
What are the key properties of 3-amino-1-(4-methoxyphenyl)-1-methyl-2-(2-methylpropyl)guanidine?
3-amino-1-(4-methoxyphenyl)-1-methyl-2-(2-methylpropyl)guanidine has a molecular weight of 250.35 g/mol, XLogP of 1.61, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-(4-methoxyphenyl)-1-methyl-2-(2-methylpropyl)guanidine is sourced from PubChem (CID 116514243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).