1-[3-(methoxymethyl)phenyl]-2-propan-2-ylguanidine

C12H19N3O — CID 62379824

IUPAC1-[3-(methoxymethyl)phenyl]-2-propan-2-ylguanidine
SMILESCOCc1cccc(N/C(N)=N/C(C)C)c1
InChIInChI=1S/C12H19N3O/c1-9(2)14-12(13)15-11-6-4-5-10(7-11)8-16-3/h4-7,9H,8H2,1-3H3,(H3,13,14,15)
InChIKeyKYBMDJDBJCNESR-UHFFFAOYSA-N
MW221.30 g/mol
LogP1.97
Rot. Bonds4

About 1-[3-(methoxymethyl)phenyl]-2-propan-2-ylguanidine

1-[3-(methoxymethyl)phenyl]-2-propan-2-ylguanidine (PubChem CID 62379824) has the molecular formula C12H19N3O and a molecular weight of 221.30 g/mol. Its IUPAC name is 1-[3-(methoxymethyl)phenyl]-2-propan-2-ylguanidine.

Molecular Properties

Compound Name1-[3-(methoxymethyl)phenyl]-2-propan-2-ylguanidine
PubChem CID62379824
Molecular FormulaC12H19N3O
Molecular Weight221.30 g/mol
Exact Mass221.15
IUPAC Name1-[3-(methoxymethyl)phenyl]-2-propan-2-ylguanidine
SMILESCOCc1cccc(N/C(N)=N/C(C)C)c1
InChIInChI=1S/C12H19N3O/c1-9(2)14-12(13)15-11-6-4-5-10(7-11)8-16-3/h4-7,9H,8H2,1-3H3,(H3,13,14,15)
InChIKeyKYBMDJDBJCNESR-UHFFFAOYSA-N
XLogP1.97
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 51.97
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-[[3-(methoxymethyl)phenyl]methyl]-1-(3-methoxyphenyl)guanidine
CID 111053993
4-amino-N-[3-(methoxymethyl)phenyl]-3-methylbutanamide
CID 81075773
1-(N'-hydroxycarbamimidoyl)-N-[3-(methoxymethyl)phenyl]cyclopentane-1-carboxamide
CID 76921301
(2S)-1-[3-(methoxymethyl)anilino]propan-2-ol
CID 106931972
(2S)-2-[[3-(methoxymethyl)phenyl]carbamoylamino]propanoic acid
CID 54964892
5-amino-N-[3-(methoxymethyl)phenyl]-2-methylpentanamide
CID 113440853
3-(methoxymethyl)-N-methylaniline
CID 23080905
2-[3-(methoxymethyl)anilino]ethene-1,1,2-tricarbonitrile
CID 168608318
1-(3-ethylphenyl)-2-[[2-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111053940
3-(methoxymethyl)-N-(1-methoxypropan-2-yl)aniline
CID 62534298
2-[[3-(methoxymethyl)phenyl]carbamoyl-methylamino]propanoic acid
CID 62637949
3-amino-N-[3-(methoxymethyl)phenyl]-2,2,3-trimethylbutanamide
CID 65264450

Frequently Asked Questions

What is the IUPAC name of 1-[3-(methoxymethyl)phenyl]-2-propan-2-ylguanidine?
The IUPAC name of 1-[3-(methoxymethyl)phenyl]-2-propan-2-ylguanidine (CID 62379824) is 1-[3-(methoxymethyl)phenyl]-2-propan-2-ylguanidine.
What is the SMILES notation for 1-[3-(methoxymethyl)phenyl]-2-propan-2-ylguanidine?
The canonical SMILES for 1-[3-(methoxymethyl)phenyl]-2-propan-2-ylguanidine is COCc1cccc(N/C(N)=N/C(C)C)c1.
What is the InChIKey of 1-[3-(methoxymethyl)phenyl]-2-propan-2-ylguanidine?
The InChIKey is KYBMDJDBJCNESR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O/c1-9(2)14-12(13)15-11-6-4-5-10(7-11)8-16-3/h4-7,9H,8H2,1-3H3,(H3,13,14,15).
What are the key properties of 1-[3-(methoxymethyl)phenyl]-2-propan-2-ylguanidine?
1-[3-(methoxymethyl)phenyl]-2-propan-2-ylguanidine has a molecular weight of 221.30 g/mol, XLogP of 1.97, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(methoxymethyl)phenyl]-2-propan-2-ylguanidine is sourced from PubChem (CID 62379824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).