2-amino-N-[(2-hydroxyphenyl)methyl]-N'-methylbenzenecarboximidamide;2,4-difluoro-6-propylaniline;ethane

C26H34F2N4O — CID 142126217

IUPAC2-amino-N-[(2-hydroxyphenyl)methyl]-N'-methylbenzenecarboximidamide;2,4-difluoro-6-propylaniline;ethane
SMILESC/N=C(\NCc1ccccc1O)c1ccccc1N.CC.CCCc1cc(F)cc(F)c1N
InChIInChI=1S/C15H17N3O.C9H11F2N.C2H6/c1-17-15(12-7-3-4-8-13(12)16)18-10-11-6-2-5-9-14(11)19;1-2-3-6-4-7(10)5-8(11)9(6)12;1-2/h2-9,19H,10,16H2,1H3,(H,17,18);4-5H,2-3,12H2,1H3;1-2H3
InChIKeyMIWZCWDOHYCXJP-UHFFFAOYSA-N
MW456.58 g/mol
LogP5.67
Rot. Bonds5

About 2-amino-N-[(2-hydroxyphenyl)methyl]-N'-methylbenzenecarboximidamide;2,4-difluoro-6-propylaniline;ethane

2-amino-N-[(2-hydroxyphenyl)methyl]-N'-methylbenzenecarboximidamide;2,4-difluoro-6-propylaniline;ethane (PubChem CID 142126217) has the molecular formula C26H34F2N4O and a molecular weight of 456.58 g/mol. Its IUPAC name is 2-amino-N-[(2-hydroxyphenyl)methyl]-N'-methylbenzenecarboximidamide;2,4-difluoro-6-propylaniline;ethane.

Molecular Properties

Compound Name2-amino-N-[(2-hydroxyphenyl)methyl]-N'-methylbenzenecarboximidamide;2,4-difluoro-6-propylaniline;ethane
PubChem CID142126217
Molecular FormulaC26H34F2N4O
Molecular Weight456.58 g/mol
Exact Mass456.27
IUPAC Name2-amino-N-[(2-hydroxyphenyl)methyl]-N'-methylbenzenecarboximidamide;2,4-difluoro-6-propylaniline;ethane
SMILESC/N=C(\NCc1ccccc1O)c1ccccc1N.CC.CCCc1cc(F)cc(F)c1N
InChIInChI=1S/C15H17N3O.C9H11F2N.C2H6/c1-17-15(12-7-3-4-8-13(12)16)18-10-11-6-2-5-9-14(11)19;1-2-3-6-4-7(10)5-8(11)9(6)12;1-2/h2-9,19H,10,16H2,1H3,(H,17,18);4-5H,2-3,12H2,1H3;1-2H3
InChIKeyMIWZCWDOHYCXJP-UHFFFAOYSA-N
XLogP5.67
TPSA96.66 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.58
LogP ≤ 55.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-amino-N-[(2-aminophenyl)methyl]-N'-methylbenzenecarboximidamide
CID 142127836
2-amino-N'-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]cycloheptene-1-carboximidamide;2,4-difluoro-6-propylaniline
CID 142126286
(Z)-3-amino-N-[(2-chlorophenyl)methyl]-2-ethyl-N'-methyloct-2-enimidamide;2,4-difluoro-6-propylaniline;ethane
CID 142127574
2-amino-N'-methyl-N-[(2-sulfamoylphenyl)methyl]benzenecarboximidamide
CID 142127726
4-fluoro-2,6-dipropylaniline
CID 137443416
2,4-difluoro-6-propylaniline;ethane;N-methyl-2-(2-methylphenyl)-2,3-dihydro-1H-quinazolin-4-imine
CID 142127643
1-[(2,5-difluorophenyl)methyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine
CID 111785895
3-amino-N-[(2-ethylphenyl)methyl]-2,5-difluorobenzamide
CID 107121143
4-fluoro-2-propylaniline
CID 23348947
2-(ethylaminomethyl)phenol
CID 12995218
4-(4-fluorophenyl)-2-propylphenol
CID 22458869
3,5-difluoro-1-N-[(2-fluorophenyl)methyl]benzene-1,2-diamine
CID 115506482

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[(2-hydroxyphenyl)methyl]-N'-methylbenzenecarboximidamide;2,4-difluoro-6-propylaniline;ethane?
The IUPAC name of 2-amino-N-[(2-hydroxyphenyl)methyl]-N'-methylbenzenecarboximidamide;2,4-difluoro-6-propylaniline;ethane (CID 142126217) is 2-amino-N-[(2-hydroxyphenyl)methyl]-N'-methylbenzenecarboximidamide;2,4-difluoro-6-propylaniline;ethane.
What is the SMILES notation for 2-amino-N-[(2-hydroxyphenyl)methyl]-N'-methylbenzenecarboximidamide;2,4-difluoro-6-propylaniline;ethane?
The canonical SMILES for 2-amino-N-[(2-hydroxyphenyl)methyl]-N'-methylbenzenecarboximidamide;2,4-difluoro-6-propylaniline;ethane is C/N=C(\NCc1ccccc1O)c1ccccc1N.CC.CCCc1cc(F)cc(F)c1N.
What is the InChIKey of 2-amino-N-[(2-hydroxyphenyl)methyl]-N'-methylbenzenecarboximidamide;2,4-difluoro-6-propylaniline;ethane?
The InChIKey is MIWZCWDOHYCXJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O.C9H11F2N.C2H6/c1-17-15(12-7-3-4-8-13(12)16)18-10-11-6-2-5-9-14(11)19;1-2-3-6-4-7(10)5-8(11)9(6)12;1-2/h2-9,19H,10,16H2,1H3,(H,17,18);4-5H,2-3,12H2,1H3;1-2H3.
What are the key properties of 2-amino-N-[(2-hydroxyphenyl)methyl]-N'-methylbenzenecarboximidamide;2,4-difluoro-6-propylaniline;ethane?
2-amino-N-[(2-hydroxyphenyl)methyl]-N'-methylbenzenecarboximidamide;2,4-difluoro-6-propylaniline;ethane has a molecular weight of 456.58 g/mol, XLogP of 5.67, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[(2-hydroxyphenyl)methyl]-N'-methylbenzenecarboximidamide;2,4-difluoro-6-propylaniline;ethane is sourced from PubChem (CID 142126217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).