3-(N-benzyl-4-methylanilino)propanimidamide;hydrochloride

C17H22ClN3 — CID 44523540

IUPAC3-(N-benzyl-4-methylanilino)propanimidamide;hydrochloride
SMILESCl.[H]/N=C(\N)CCN(Cc1ccccc1)c1ccc(C)cc1
InChIInChI=1S/C17H21N3.ClH/c1-14-7-9-16(10-8-14)20(12-11-17(18)19)13-15-5-3-2-4-6-15;/h2-10H,11-13H2,1H3,(H3,18,19);1H
InChIKeyAJJNPSRVWUTXLP-UHFFFAOYSA-N
MW303.84 g/mol
LogP3.75
Rot. Bonds6

About 3-(N-benzyl-4-methylanilino)propanimidamide;hydrochloride

3-(N-benzyl-4-methylanilino)propanimidamide;hydrochloride (PubChem CID 44523540) has the molecular formula C17H22ClN3 and a molecular weight of 303.84 g/mol. Its IUPAC name is 3-(N-benzyl-4-methylanilino)propanimidamide;hydrochloride.

Molecular Properties

Compound Name3-(N-benzyl-4-methylanilino)propanimidamide;hydrochloride
PubChem CID44523540
Molecular FormulaC17H22ClN3
Molecular Weight303.84 g/mol
Exact Mass303.15
IUPAC Name3-(N-benzyl-4-methylanilino)propanimidamide;hydrochloride
SMILESCl.[H]/N=C(\N)CCN(Cc1ccccc1)c1ccc(C)cc1
InChIInChI=1S/C17H21N3.ClH/c1-14-7-9-16(10-8-14)20(12-11-17(18)19)13-15-5-3-2-4-6-15;/h2-10H,11-13H2,1H3,(H3,18,19);1H
InChIKeyAJJNPSRVWUTXLP-UHFFFAOYSA-N
XLogP3.75
TPSA53.11 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.84
LogP ≤ 53.75
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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Frequently Asked Questions

What is the IUPAC name of 3-(N-benzyl-4-methylanilino)propanimidamide;hydrochloride?
The IUPAC name of 3-(N-benzyl-4-methylanilino)propanimidamide;hydrochloride (CID 44523540) is 3-(N-benzyl-4-methylanilino)propanimidamide;hydrochloride.
What is the SMILES notation for 3-(N-benzyl-4-methylanilino)propanimidamide;hydrochloride?
The canonical SMILES for 3-(N-benzyl-4-methylanilino)propanimidamide;hydrochloride is Cl.[H]/N=C(\N)CCN(Cc1ccccc1)c1ccc(C)cc1.
What is the InChIKey of 3-(N-benzyl-4-methylanilino)propanimidamide;hydrochloride?
The InChIKey is AJJNPSRVWUTXLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3.ClH/c1-14-7-9-16(10-8-14)20(12-11-17(18)19)13-15-5-3-2-4-6-15;/h2-10H,11-13H2,1H3,(H3,18,19);1H.
What are the key properties of 3-(N-benzyl-4-methylanilino)propanimidamide;hydrochloride?
3-(N-benzyl-4-methylanilino)propanimidamide;hydrochloride has a molecular weight of 303.84 g/mol, XLogP of 3.75, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(N-benzyl-4-methylanilino)propanimidamide;hydrochloride is sourced from PubChem (CID 44523540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).