3-methyl-4-(3-phenylpropoxymethyl)benzenecarboximidamide

C18H22N2O — CID 114483781

IUPAC3-methyl-4-(3-phenylpropoxymethyl)benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(COCCCc2ccccc2)c(C)c1
InChIInChI=1S/C18H22N2O/c1-14-12-16(18(19)20)9-10-17(14)13-21-11-5-8-15-6-3-2-4-7-15/h2-4,6-7,9-10,12H,5,8,11,13H2,1H3,(H3,19,20)
InChIKeyXIEAIEVWQXXSLF-UHFFFAOYSA-N
MW282.39 g/mol
LogP3.43
Rot. Bonds7

About 3-methyl-4-(3-phenylpropoxymethyl)benzenecarboximidamide

3-methyl-4-(3-phenylpropoxymethyl)benzenecarboximidamide (PubChem CID 114483781) has the molecular formula C18H22N2O and a molecular weight of 282.39 g/mol. Its IUPAC name is 3-methyl-4-(3-phenylpropoxymethyl)benzenecarboximidamide.

Molecular Properties

Compound Name3-methyl-4-(3-phenylpropoxymethyl)benzenecarboximidamide
PubChem CID114483781
Molecular FormulaC18H22N2O
Molecular Weight282.39 g/mol
Exact Mass282.17
IUPAC Name3-methyl-4-(3-phenylpropoxymethyl)benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(COCCCc2ccccc2)c(C)c1
InChIInChI=1S/C18H22N2O/c1-14-12-16(18(19)20)9-10-17(14)13-21-11-5-8-15-6-3-2-4-7-15/h2-4,6-7,9-10,12H,5,8,11,13H2,1H3,(H3,19,20)
InChIKeyXIEAIEVWQXXSLF-UHFFFAOYSA-N
XLogP3.43
TPSA59.10 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.39
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-(3-Phenyloxiran-2-yl)naphthalene-2-carboximidamide
CID 21706803
4-((Benzyloxy)methyl)benzene-1-carboximidamide hydrochloride
CID 47002447
3-[2-[(4-Carbamimidoylphenyl)methoxymethyl]phenyl]benzenecarboximidamide;bis(2,2,2-trifluoroacetic acid)
CID 87951182
1-[3-(Dimethylamino)propyl]-1-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-5-carboximidamide
CID 117844302
7-(4-fluorophenyl)-1H-2,3-benzoxazin-4-amine
CID 122534933
1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-N'-iodo-3H-2-benzofuran-5-carboximidamide
CID 145387974
2-(4,4-difluorocyclohexyl)-6-(ethoxymethyl)-N'-hydrazinylbenzenecarboximidamide;ethane
CID 170757040
ethane;2-(ethoxymethyl)-N'-hydrazinyl-6-[4-(trifluoromethyl)cyclohexyl]benzenecarboximidamide
CID 170757378
4-(Phenylmethoxymethyl)benzenecarboximidamide
CID 24689909
5,6-Bis(ethoxymethyl)-3-iminoisoindol-1-amine
CID 12606472
6-[(2s,3s)-3-Phenyloxiran-2-Yl]naphthalene-2-Carboximidamide
CID 60138176
3-Imino-5,6-bis(octoxymethyl)isoindol-1-amine
CID 86163181

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-(3-phenylpropoxymethyl)benzenecarboximidamide?
The IUPAC name of 3-methyl-4-(3-phenylpropoxymethyl)benzenecarboximidamide (CID 114483781) is 3-methyl-4-(3-phenylpropoxymethyl)benzenecarboximidamide.
What is the SMILES notation for 3-methyl-4-(3-phenylpropoxymethyl)benzenecarboximidamide?
The canonical SMILES for 3-methyl-4-(3-phenylpropoxymethyl)benzenecarboximidamide is [H]/N=C(\N)c1ccc(COCCCc2ccccc2)c(C)c1.
What is the InChIKey of 3-methyl-4-(3-phenylpropoxymethyl)benzenecarboximidamide?
The InChIKey is XIEAIEVWQXXSLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O/c1-14-12-16(18(19)20)9-10-17(14)13-21-11-5-8-15-6-3-2-4-7-15/h2-4,6-7,9-10,12H,5,8,11,13H2,1H3,(H3,19,20).
What are the key properties of 3-methyl-4-(3-phenylpropoxymethyl)benzenecarboximidamide?
3-methyl-4-(3-phenylpropoxymethyl)benzenecarboximidamide has a molecular weight of 282.39 g/mol, XLogP of 3.43, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(3-phenylpropoxymethyl)benzenecarboximidamide is sourced from PubChem (CID 114483781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).