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

C16H18ClN3 — CID 44523230

IUPAC3-(N-benzyl-4-chloroanilino)propanimidamide
SMILES[H]/N=C(\N)CCN(Cc1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C16H18ClN3/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)
InChIKeyYJWBYUIHLCZRRU-UHFFFAOYSA-N
MW287.79 g/mol
LogP3.67
Rot. Bonds6

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

3-(N-benzyl-4-chloroanilino)propanimidamide (PubChem CID 44523230) has the molecular formula C16H18ClN3 and a molecular weight of 287.79 g/mol. Its IUPAC name is 3-(N-benzyl-4-chloroanilino)propanimidamide.

Molecular Properties

Compound Name3-(N-benzyl-4-chloroanilino)propanimidamide
PubChem CID44523230
Molecular FormulaC16H18ClN3
Molecular Weight287.79 g/mol
Exact Mass287.12
IUPAC Name3-(N-benzyl-4-chloroanilino)propanimidamide
SMILES[H]/N=C(\N)CCN(Cc1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C16H18ClN3/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)
InChIKeyYJWBYUIHLCZRRU-UHFFFAOYSA-N
XLogP3.67
TPSA53.11 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.79
LogP ≤ 53.67
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?
The IUPAC name of 3-(N-benzyl-4-chloroanilino)propanimidamide (CID 44523230) is 3-(N-benzyl-4-chloroanilino)propanimidamide.
What is the SMILES notation for 3-(N-benzyl-4-chloroanilino)propanimidamide?
The canonical SMILES for 3-(N-benzyl-4-chloroanilino)propanimidamide is [H]/N=C(\N)CCN(Cc1ccccc1)c1ccc(Cl)cc1.
What is the InChIKey of 3-(N-benzyl-4-chloroanilino)propanimidamide?
The InChIKey is YJWBYUIHLCZRRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN3/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).
What are the key properties of 3-(N-benzyl-4-chloroanilino)propanimidamide?
3-(N-benzyl-4-chloroanilino)propanimidamide has a molecular weight of 287.79 g/mol, XLogP of 3.67, 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 is sourced from PubChem (CID 44523230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).