1-amino-2-(1-methoxypropan-2-yl)-3-(4-methylphenyl)guanidine

C12H20N4O — CID 116512578

IUPAC1-amino-2-(1-methoxypropan-2-yl)-3-(4-methylphenyl)guanidine
SMILESCOCC(C)/N=C(\NN)Nc1ccc(C)cc1
InChIInChI=1S/C12H20N4O/c1-9-4-6-11(7-5-9)15-12(16-13)14-10(2)8-17-3/h4-7,10H,8,13H2,1-3H3,(H2,14,15,16)
InChIKeyXISHJTXNOVDBQZ-UHFFFAOYSA-N
MW236.32 g/mol
LogP1.26
Rot. Bonds4

About 1-amino-2-(1-methoxypropan-2-yl)-3-(4-methylphenyl)guanidine

1-amino-2-(1-methoxypropan-2-yl)-3-(4-methylphenyl)guanidine (PubChem CID 116512578) has the molecular formula C12H20N4O and a molecular weight of 236.32 g/mol. Its IUPAC name is 1-amino-2-(1-methoxypropan-2-yl)-3-(4-methylphenyl)guanidine.

Molecular Properties

Compound Name1-amino-2-(1-methoxypropan-2-yl)-3-(4-methylphenyl)guanidine
PubChem CID116512578
Molecular FormulaC12H20N4O
Molecular Weight236.32 g/mol
Exact Mass236.16
IUPAC Name1-amino-2-(1-methoxypropan-2-yl)-3-(4-methylphenyl)guanidine
SMILESCOCC(C)/N=C(\NN)Nc1ccc(C)cc1
InChIInChI=1S/C12H20N4O/c1-9-4-6-11(7-5-9)15-12(16-13)14-10(2)8-17-3/h4-7,10H,8,13H2,1-3H3,(H2,14,15,16)
InChIKeyXISHJTXNOVDBQZ-UHFFFAOYSA-N
XLogP1.26
TPSA71.67 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.32
LogP ≤ 51.26
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

1-amino-2-(1-methoxypropan-2-yl)-3-(4-propan-2-yloxyphenyl)guanidine
CID 116512716
1-amino-2-(1-methoxypropan-2-yl)-3-(4-propoxyphenyl)guanidine
CID 116513645
1-amino-2-(1-methoxypropan-2-yl)-3-(5-methyl-3-pyridinyl)guanidine
CID 107587201
1-amino-2-(1-methoxypropan-2-yl)-3-naphthalen-2-ylguanidine
CID 116514097
1-amino-2-(1-methoxypropan-2-yl)-3-[4-methyl-3-(trifluoromethyl)phenyl]guanidine
CID 116514677
1-amino-3-(3-bromo-4-fluorophenyl)-2-(1-methoxypropan-2-yl)guanidine
CID 116516443
1-amino-2-(1-methoxypropan-2-yl)-3-quinolin-3-ylguanidine
CID 116511116
1-amino-3-(4-chloro-2-iodophenyl)-2-(1-methoxypropan-2-yl)guanidine
CID 107639656
2-(1-methoxypropan-2-yl)-1-phenylguanidine
CID 62364056
1-amino-3-(2,4-dibromo-5-methoxyphenyl)-2-(1-methoxypropan-2-yl)guanidine
CID 103417257
1-amino-3-(2-chloro-4,6-difluorophenyl)-2-(1-methoxypropan-2-yl)guanidine
CID 104887980
1-amino-2-(5-methylhexan-2-yl)-3-phenylguanidine
CID 116515342

Frequently Asked Questions

What is the IUPAC name of 1-amino-2-(1-methoxypropan-2-yl)-3-(4-methylphenyl)guanidine?
The IUPAC name of 1-amino-2-(1-methoxypropan-2-yl)-3-(4-methylphenyl)guanidine (CID 116512578) is 1-amino-2-(1-methoxypropan-2-yl)-3-(4-methylphenyl)guanidine.
What is the SMILES notation for 1-amino-2-(1-methoxypropan-2-yl)-3-(4-methylphenyl)guanidine?
The canonical SMILES for 1-amino-2-(1-methoxypropan-2-yl)-3-(4-methylphenyl)guanidine is COCC(C)/N=C(\NN)Nc1ccc(C)cc1.
What is the InChIKey of 1-amino-2-(1-methoxypropan-2-yl)-3-(4-methylphenyl)guanidine?
The InChIKey is XISHJTXNOVDBQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O/c1-9-4-6-11(7-5-9)15-12(16-13)14-10(2)8-17-3/h4-7,10H,8,13H2,1-3H3,(H2,14,15,16).
What are the key properties of 1-amino-2-(1-methoxypropan-2-yl)-3-(4-methylphenyl)guanidine?
1-amino-2-(1-methoxypropan-2-yl)-3-(4-methylphenyl)guanidine has a molecular weight of 236.32 g/mol, XLogP of 1.26, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-2-(1-methoxypropan-2-yl)-3-(4-methylphenyl)guanidine is sourced from PubChem (CID 116512578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).