3-chloro-4-[(4-methoxy-N-methylanilino)methyl]benzenecarboximidamide

C16H18ClN3O — CID 102667882

IUPAC3-chloro-4-[(4-methoxy-N-methylanilino)methyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(CN(C)c2ccc(OC)cc2)c(Cl)c1
InChIInChI=1S/C16H18ClN3O/c1-20(13-5-7-14(21-2)8-6-13)10-12-4-3-11(16(18)19)9-15(12)17/h3-9H,10H2,1-2H3,(H3,18,19)
InChIKeyFSTCJJQMQRUSCD-UHFFFAOYSA-N
MW303.79 g/mol
LogP3.27
Rot. Bonds5

About 3-chloro-4-[(4-methoxy-N-methylanilino)methyl]benzenecarboximidamide

3-chloro-4-[(4-methoxy-N-methylanilino)methyl]benzenecarboximidamide (PubChem CID 102667882) has the molecular formula C16H18ClN3O and a molecular weight of 303.79 g/mol. Its IUPAC name is 3-chloro-4-[(4-methoxy-N-methylanilino)methyl]benzenecarboximidamide.

Molecular Properties

Compound Name3-chloro-4-[(4-methoxy-N-methylanilino)methyl]benzenecarboximidamide
PubChem CID102667882
Molecular FormulaC16H18ClN3O
Molecular Weight303.79 g/mol
Exact Mass303.11
IUPAC Name3-chloro-4-[(4-methoxy-N-methylanilino)methyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(CN(C)c2ccc(OC)cc2)c(Cl)c1
InChIInChI=1S/C16H18ClN3O/c1-20(13-5-7-14(21-2)8-6-13)10-12-4-3-11(16(18)19)9-15(12)17/h3-9H,10H2,1-2H3,(H3,18,19)
InChIKeyFSTCJJQMQRUSCD-UHFFFAOYSA-N
XLogP3.27
TPSA62.34 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.79
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

3-chloro-4-[(4-methoxy-N-methylanilino)methyl]benzenecarbothioamide
CID 102666205
4-[(4-methoxyphenyl)methyl-methylamino]benzenecarboximidamide
CID 61417684
4-[(2,5-dichlorophenyl)methyl-methylamino]benzenecarboximidamide
CID 65317772
3-chloro-4-[[ethyl(methyl)amino]methyl]benzenecarboximidamide
CID 102667744
4-[(3-methoxy-N-methylanilino)methyl]-3-methylbenzenecarboximidamide
CID 114483506
4-[(N,4-dimethylanilino)methyl]-3-methylbenzenecarboximidamide
CID 114483514
4-[(2-methoxy-5-methylphenyl)methyl-methylamino]benzenecarboximidamide
CID 62970325
4-[[butyl(methyl)amino]methyl]-3-chlorobenzenecarboximidamide
CID 102667717
3-chloro-4-[[(1-hydroxy-2-methylpropan-2-yl)-methylamino]methyl]benzenecarboximidamide
CID 102668007
3-chloro-4-[[cyclopentyl(methyl)amino]methyl]benzenecarboximidamide
CID 102667749
4-[(4-ethyl-N-methylanilino)methyl]-3-methylbenzenecarboximidamide
CID 114483508
3-bromo-4-(4-methoxy-N-methylanilino)benzenecarboximidamide
CID 82799311

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[(4-methoxy-N-methylanilino)methyl]benzenecarboximidamide?
The IUPAC name of 3-chloro-4-[(4-methoxy-N-methylanilino)methyl]benzenecarboximidamide (CID 102667882) is 3-chloro-4-[(4-methoxy-N-methylanilino)methyl]benzenecarboximidamide.
What is the SMILES notation for 3-chloro-4-[(4-methoxy-N-methylanilino)methyl]benzenecarboximidamide?
The canonical SMILES for 3-chloro-4-[(4-methoxy-N-methylanilino)methyl]benzenecarboximidamide is [H]/N=C(\N)c1ccc(CN(C)c2ccc(OC)cc2)c(Cl)c1.
What is the InChIKey of 3-chloro-4-[(4-methoxy-N-methylanilino)methyl]benzenecarboximidamide?
The InChIKey is FSTCJJQMQRUSCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN3O/c1-20(13-5-7-14(21-2)8-6-13)10-12-4-3-11(16(18)19)9-15(12)17/h3-9H,10H2,1-2H3,(H3,18,19).
What are the key properties of 3-chloro-4-[(4-methoxy-N-methylanilino)methyl]benzenecarboximidamide?
3-chloro-4-[(4-methoxy-N-methylanilino)methyl]benzenecarboximidamide has a molecular weight of 303.79 g/mol, XLogP of 3.27, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[(4-methoxy-N-methylanilino)methyl]benzenecarboximidamide is sourced from PubChem (CID 102667882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).