4-[(N,4-dimethylanilino)methyl]-3-methylbenzenecarboximidamide

C17H21N3 — CID 114483514

IUPAC4-[(N,4-dimethylanilino)methyl]-3-methylbenzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(CN(C)c2ccc(C)cc2)c(C)c1
InChIInChI=1S/C17H21N3/c1-12-4-8-16(9-5-12)20(3)11-15-7-6-14(17(18)19)10-13(15)2/h4-10H,11H2,1-3H3,(H3,18,19)
InChIKeyWVTRTXSODYFQNK-UHFFFAOYSA-N
MW267.38 g/mol
LogP3.22
Rot. Bonds4

About 4-[(N,4-dimethylanilino)methyl]-3-methylbenzenecarboximidamide

4-[(N,4-dimethylanilino)methyl]-3-methylbenzenecarboximidamide (PubChem CID 114483514) has the molecular formula C17H21N3 and a molecular weight of 267.38 g/mol. Its IUPAC name is 4-[(N,4-dimethylanilino)methyl]-3-methylbenzenecarboximidamide.

Molecular Properties

Compound Name4-[(N,4-dimethylanilino)methyl]-3-methylbenzenecarboximidamide
PubChem CID114483514
Molecular FormulaC17H21N3
Molecular Weight267.38 g/mol
Exact Mass267.17
IUPAC Name4-[(N,4-dimethylanilino)methyl]-3-methylbenzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(CN(C)c2ccc(C)cc2)c(C)c1
InChIInChI=1S/C17H21N3/c1-12-4-8-16(9-5-12)20(3)11-15-7-6-14(17(18)19)10-13(15)2/h4-10H,11H2,1-3H3,(H3,18,19)
InChIKeyWVTRTXSODYFQNK-UHFFFAOYSA-N
XLogP3.22
TPSA53.11 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.38
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

4-[(4-ethyl-N-methylanilino)methyl]-3-methylbenzenecarboximidamide
CID 114483508
4-[(3-methoxy-N-methylanilino)methyl]-3-methylbenzenecarboximidamide
CID 114483506
4-[(2-methoxy-5-methylphenyl)methyl-methylamino]benzenecarboximidamide
CID 62970325
4-[(2-methoxy-N-methylanilino)methyl]-3-methylbenzenecarboximidamide
CID 114483505
4-[[3-hydroxypropyl(methyl)amino]methyl]-3-methylbenzenecarboximidamide
CID 114230260
4-[[2-methoxyethyl(methyl)amino]methyl]-3-methylbenzenecarboximidamide
CID 114483433
3-chloro-4-[(4-methoxy-N-methylanilino)methyl]benzenecarboximidamide
CID 102667882
4-[(2,5-dichlorophenyl)methyl-methylamino]benzenecarboximidamide
CID 65317772
3-methyl-4-[[methyl(pyridin-4-ylmethyl)amino]methyl]benzenecarboximidamide
CID 114483390
4-[[5-hydroxypentyl(methyl)amino]methyl]-3-methylbenzenecarboximidamide
CID 107200228
4-[[butyl(ethyl)amino]methyl]-3-methylbenzenecarboximidamide
CID 114483347
4-[[(1-ethylpiperidin-4-yl)-methylamino]methyl]-3-methylbenzenecarboximidamide
CID 114483486

Frequently Asked Questions

What is the IUPAC name of 4-[(N,4-dimethylanilino)methyl]-3-methylbenzenecarboximidamide?
The IUPAC name of 4-[(N,4-dimethylanilino)methyl]-3-methylbenzenecarboximidamide (CID 114483514) is 4-[(N,4-dimethylanilino)methyl]-3-methylbenzenecarboximidamide.
What is the SMILES notation for 4-[(N,4-dimethylanilino)methyl]-3-methylbenzenecarboximidamide?
The canonical SMILES for 4-[(N,4-dimethylanilino)methyl]-3-methylbenzenecarboximidamide is [H]/N=C(\N)c1ccc(CN(C)c2ccc(C)cc2)c(C)c1.
What is the InChIKey of 4-[(N,4-dimethylanilino)methyl]-3-methylbenzenecarboximidamide?
The InChIKey is WVTRTXSODYFQNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3/c1-12-4-8-16(9-5-12)20(3)11-15-7-6-14(17(18)19)10-13(15)2/h4-10H,11H2,1-3H3,(H3,18,19).
What are the key properties of 4-[(N,4-dimethylanilino)methyl]-3-methylbenzenecarboximidamide?
4-[(N,4-dimethylanilino)methyl]-3-methylbenzenecarboximidamide has a molecular weight of 267.38 g/mol, XLogP of 3.22, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(N,4-dimethylanilino)methyl]-3-methylbenzenecarboximidamide is sourced from PubChem (CID 114483514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).