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

C16H19Cl2N3 — CID 44523229

IUPAC3-(N-benzyl-4-chloroanilino)propanimidamide;hydrochloride
SMILESCl.[H]/N=C(\N)CCN(Cc1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C16H18ClN3.ClH/c17-14-6-8-15(9-7-14)20(11-10-16(18)19)12-13-4-2-1-3-5-13;/h1-9H,10-12H2,(H3,18,19);1H
InChIKeyITXNOFVTSOILCM-UHFFFAOYSA-N
MW324.25 g/mol
LogP4.09
Rot. Bonds6

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

3-(N-benzyl-4-chloroanilino)propanimidamide;hydrochloride (PubChem CID 44523229) has the molecular formula C16H19Cl2N3 and a molecular weight of 324.25 g/mol. Its IUPAC name is 3-(N-benzyl-4-chloroanilino)propanimidamide;hydrochloride.

Molecular Properties

Compound Name3-(N-benzyl-4-chloroanilino)propanimidamide;hydrochloride
PubChem CID44523229
Molecular FormulaC16H19Cl2N3
Molecular Weight324.25 g/mol
Exact Mass323.10
IUPAC Name3-(N-benzyl-4-chloroanilino)propanimidamide;hydrochloride
SMILESCl.[H]/N=C(\N)CCN(Cc1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C16H18ClN3.ClH/c17-14-6-8-15(9-7-14)20(11-10-16(18)19)12-13-4-2-1-3-5-13;/h1-9H,10-12H2,(H3,18,19);1H
InChIKeyITXNOFVTSOILCM-UHFFFAOYSA-N
XLogP4.09
TPSA53.11 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.25
LogP ≤ 54.09
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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Frequently Asked Questions

What is the IUPAC name of 3-(N-benzyl-4-chloroanilino)propanimidamide;hydrochloride?
The IUPAC name of 3-(N-benzyl-4-chloroanilino)propanimidamide;hydrochloride (CID 44523229) is 3-(N-benzyl-4-chloroanilino)propanimidamide;hydrochloride.
What is the SMILES notation for 3-(N-benzyl-4-chloroanilino)propanimidamide;hydrochloride?
The canonical SMILES for 3-(N-benzyl-4-chloroanilino)propanimidamide;hydrochloride is Cl.[H]/N=C(\N)CCN(Cc1ccccc1)c1ccc(Cl)cc1.
What is the InChIKey of 3-(N-benzyl-4-chloroanilino)propanimidamide;hydrochloride?
The InChIKey is ITXNOFVTSOILCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN3.ClH/c17-14-6-8-15(9-7-14)20(11-10-16(18)19)12-13-4-2-1-3-5-13;/h1-9H,10-12H2,(H3,18,19);1H.
What are the key properties of 3-(N-benzyl-4-chloroanilino)propanimidamide;hydrochloride?
3-(N-benzyl-4-chloroanilino)propanimidamide;hydrochloride has a molecular weight of 324.25 g/mol, XLogP of 4.09, 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-chloroanilino)propanimidamide;hydrochloride is sourced from PubChem (CID 44523229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).