3-[3-[(N-methylanilino)methyl]phenyl]benzenecarboximidamide

C21H21N3 — CID 59894348

IUPAC3-[3-[(N-methylanilino)methyl]phenyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(-c2cccc(CN(C)c3ccccc3)c2)c1
InChIInChI=1S/C21H21N3/c1-24(20-11-3-2-4-12-20)15-16-7-5-8-17(13-16)18-9-6-10-19(14-18)21(22)23/h2-14H,15H2,1H3,(H3,22,23)
InChIKeyPHODINSSMPBSJT-UHFFFAOYSA-N
MW315.42 g/mol
LogP4.27
Rot. Bonds5

About 3-[3-[(N-methylanilino)methyl]phenyl]benzenecarboximidamide

3-[3-[(N-methylanilino)methyl]phenyl]benzenecarboximidamide (PubChem CID 59894348) has the molecular formula C21H21N3 and a molecular weight of 315.42 g/mol. Its IUPAC name is 3-[3-[(N-methylanilino)methyl]phenyl]benzenecarboximidamide.

Molecular Properties

Compound Name3-[3-[(N-methylanilino)methyl]phenyl]benzenecarboximidamide
PubChem CID59894348
Molecular FormulaC21H21N3
Molecular Weight315.42 g/mol
Exact Mass315.17
IUPAC Name3-[3-[(N-methylanilino)methyl]phenyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(-c2cccc(CN(C)c3ccccc3)c2)c1
InChIInChI=1S/C21H21N3/c1-24(20-11-3-2-4-12-20)15-16-7-5-8-17(13-16)18-9-6-10-19(14-18)21(22)23/h2-14H,15H2,1H3,(H3,22,23)
InChIKeyPHODINSSMPBSJT-UHFFFAOYSA-N
XLogP4.27
TPSA53.11 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.42
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[[methyl(pyridin-4-yl)amino]methyl]benzenecarboximidamide
CID 62968427
4-[benzyl(methyl)amino]benzenecarboximidamide;hydrochloride
CID 82240686
3-[methyl(thiophen-3-ylmethyl)amino]benzenecarboximidamide
CID 62969953
3-[methyl(2-phenylethyl)amino]benzenecarboximidamide
CID 62971177
3-[(3,5-dimethylphenyl)methyl-methylamino]benzenecarboximidamide
CID 62971701
3-[(N-methylanilino)methyl]benzenecarbothioamide
CID 24698703
3-[(N-butylanilino)methyl]benzenecarboximidamide
CID 64585202
N,N-dimethyl-3-[(N-methylanilino)methyl]aniline
CID 99811191
3-[[(5-fluoropyrimidin-2-yl)-methylamino]methyl]benzenecarboximidamide
CID 104606162
4-[2-(3-phenylphenyl)ethyl]benzenecarboximidamide
CID 142648170
3-[methyl(propyl)amino]benzenecarboximidamide
CID 62970999
3-[[(3,5-difluorophenyl)methyl-methylamino]methyl]benzenecarboximidamide
CID 105403802

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(N-methylanilino)methyl]phenyl]benzenecarboximidamide?
The IUPAC name of 3-[3-[(N-methylanilino)methyl]phenyl]benzenecarboximidamide (CID 59894348) is 3-[3-[(N-methylanilino)methyl]phenyl]benzenecarboximidamide.
What is the SMILES notation for 3-[3-[(N-methylanilino)methyl]phenyl]benzenecarboximidamide?
The canonical SMILES for 3-[3-[(N-methylanilino)methyl]phenyl]benzenecarboximidamide is [H]/N=C(\N)c1cccc(-c2cccc(CN(C)c3ccccc3)c2)c1.
What is the InChIKey of 3-[3-[(N-methylanilino)methyl]phenyl]benzenecarboximidamide?
The InChIKey is PHODINSSMPBSJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3/c1-24(20-11-3-2-4-12-20)15-16-7-5-8-17(13-16)18-9-6-10-19(14-18)21(22)23/h2-14H,15H2,1H3,(H3,22,23).
What are the key properties of 3-[3-[(N-methylanilino)methyl]phenyl]benzenecarboximidamide?
3-[3-[(N-methylanilino)methyl]phenyl]benzenecarboximidamide has a molecular weight of 315.42 g/mol, XLogP of 4.27, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(N-methylanilino)methyl]phenyl]benzenecarboximidamide is sourced from PubChem (CID 59894348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).