[2-chloro-5-[C-methyl-N-[(3-methylphenyl)methoxy]carbonimidoyl]phenyl]methanamine

C17H19ClN2O — CID 141127542

IUPAC[2-chloro-5-[C-methyl-N-[(3-methylphenyl)methoxy]carbonimidoyl]phenyl]methanamine
SMILESCC(=NOCc1cccc(C)c1)c1ccc(Cl)c(CN)c1
InChIInChI=1S/C17H19ClN2O/c1-12-4-3-5-14(8-12)11-21-20-13(2)15-6-7-17(18)16(9-15)10-19/h3-9H,10-11,19H2,1-2H3
InChIKeyJSNKOFOFPZNEQF-UHFFFAOYSA-N
MW302.81 g/mol
LogP4.05
Rot. Bonds5

About [2-chloro-5-[C-methyl-N-[(3-methylphenyl)methoxy]carbonimidoyl]phenyl]methanamine

[2-chloro-5-[C-methyl-N-[(3-methylphenyl)methoxy]carbonimidoyl]phenyl]methanamine (PubChem CID 141127542) has the molecular formula C17H19ClN2O and a molecular weight of 302.81 g/mol. Its IUPAC name is [2-chloro-5-[C-methyl-N-[(3-methylphenyl)methoxy]carbonimidoyl]phenyl]methanamine.

Molecular Properties

Compound Name[2-chloro-5-[C-methyl-N-[(3-methylphenyl)methoxy]carbonimidoyl]phenyl]methanamine
PubChem CID141127542
Molecular FormulaC17H19ClN2O
Molecular Weight302.81 g/mol
Exact Mass302.12
IUPAC Name[2-chloro-5-[C-methyl-N-[(3-methylphenyl)methoxy]carbonimidoyl]phenyl]methanamine
SMILESCC(=NOCc1cccc(C)c1)c1ccc(Cl)c(CN)c1
InChIInChI=1S/C17H19ClN2O/c1-12-4-3-5-14(8-12)11-21-20-13(2)15-6-7-17(18)16(9-15)10-19/h3-9H,10-11,19H2,1-2H3
InChIKeyJSNKOFOFPZNEQF-UHFFFAOYSA-N
XLogP4.05
TPSA47.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.81
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl N-[[2-chloro-5-[(E)-N-[(4-fluorophenyl)methoxy]-C-methylcarbonimidoyl]phenyl]methyl]carbamate
CID 15544800
methyl N-{2-chloro-5-[1-(4-fluorobenzyloxyimino)ethyl]benzyl}carbamate
CID 73197958
(2-Chloro-5-(5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4,5-dihydroisoxazol-3-yl)phenyl)methanamine
CID 86658444
2-Chloro-5-[5-(3,5-dichlorophenyl)-5-trifluoromethyl-4,5-dihydroisoxazol-3-yl]benzylamine
CID 86723370
[4-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-chlorophenyl]methanamine
CID 87183664
[2-chloro-4-[N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]phenyl]methanamine
CID 141101154
[2-chloro-5-[5-(3,5-dimethylphenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methanamine
CID 144483940
2-[[(E)-1-(2-chloro-4-fluorophenyl)ethylideneamino]oxymethyl]-N-methoxy-N',3-dimethylbenzenecarboximidamide
CID 168238090
methyl N-[[2-chloro-5-[(E)-C-methyl-N-[(3-methylphenyl)methoxy]carbonimidoyl]phenyl]methyl]carbamate
CID 15982922
[4-[5-(3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]-2-methylphenyl]methanamine
CID 59407423
N-[(2,4-dichlorophenyl)methoxy]-1-(3-ethylphenyl)ethanimine
CID 59909217
N-[(2,6-dichlorophenyl)methoxy]-1-(3-ethylphenyl)ethanimine
CID 59909218

Frequently Asked Questions

What is the IUPAC name of [2-chloro-5-[C-methyl-N-[(3-methylphenyl)methoxy]carbonimidoyl]phenyl]methanamine?
The IUPAC name of [2-chloro-5-[C-methyl-N-[(3-methylphenyl)methoxy]carbonimidoyl]phenyl]methanamine (CID 141127542) is [2-chloro-5-[C-methyl-N-[(3-methylphenyl)methoxy]carbonimidoyl]phenyl]methanamine.
What is the SMILES notation for [2-chloro-5-[C-methyl-N-[(3-methylphenyl)methoxy]carbonimidoyl]phenyl]methanamine?
The canonical SMILES for [2-chloro-5-[C-methyl-N-[(3-methylphenyl)methoxy]carbonimidoyl]phenyl]methanamine is CC(=NOCc1cccc(C)c1)c1ccc(Cl)c(CN)c1.
What is the InChIKey of [2-chloro-5-[C-methyl-N-[(3-methylphenyl)methoxy]carbonimidoyl]phenyl]methanamine?
The InChIKey is JSNKOFOFPZNEQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN2O/c1-12-4-3-5-14(8-12)11-21-20-13(2)15-6-7-17(18)16(9-15)10-19/h3-9H,10-11,19H2,1-2H3.
What are the key properties of [2-chloro-5-[C-methyl-N-[(3-methylphenyl)methoxy]carbonimidoyl]phenyl]methanamine?
[2-chloro-5-[C-methyl-N-[(3-methylphenyl)methoxy]carbonimidoyl]phenyl]methanamine has a molecular weight of 302.81 g/mol, XLogP of 4.05, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-5-[C-methyl-N-[(3-methylphenyl)methoxy]carbonimidoyl]phenyl]methanamine is sourced from PubChem (CID 141127542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).