3-(1-aminoethyl)-5-chloro-2-(3-fluorophenyl)-6-methylbenzenecarboximidamide

C16H17ClFN3 — CID 88585274

IUPAC3-(1-aminoethyl)-5-chloro-2-(3-fluorophenyl)-6-methylbenzenecarboximidamide
SMILES[H]/N=C(\N)c1c(C)c(Cl)cc(C(C)N)c1-c1cccc(F)c1
InChIInChI=1S/C16H17ClFN3/c1-8-13(17)7-12(9(2)19)15(14(8)16(20)21)10-4-3-5-11(18)6-10/h3-7,9H,19H2,1-2H3,(H3,20,21)
InChIKeyGNJSPQKVIDHNRT-UHFFFAOYSA-N
MW305.78 g/mol
LogP3.76
Rot. Bonds3

About 3-(1-aminoethyl)-5-chloro-2-(3-fluorophenyl)-6-methylbenzenecarboximidamide

3-(1-aminoethyl)-5-chloro-2-(3-fluorophenyl)-6-methylbenzenecarboximidamide (PubChem CID 88585274) has the molecular formula C16H17ClFN3 and a molecular weight of 305.78 g/mol. Its IUPAC name is 3-(1-aminoethyl)-5-chloro-2-(3-fluorophenyl)-6-methylbenzenecarboximidamide.

Molecular Properties

Compound Name3-(1-aminoethyl)-5-chloro-2-(3-fluorophenyl)-6-methylbenzenecarboximidamide
PubChem CID88585274
Molecular FormulaC16H17ClFN3
Molecular Weight305.78 g/mol
Exact Mass305.11
IUPAC Name3-(1-aminoethyl)-5-chloro-2-(3-fluorophenyl)-6-methylbenzenecarboximidamide
SMILES[H]/N=C(\N)c1c(C)c(Cl)cc(C(C)N)c1-c1cccc(F)c1
InChIInChI=1S/C16H17ClFN3/c1-8-13(17)7-12(9(2)19)15(14(8)16(20)21)10-4-3-5-11(18)6-10/h3-7,9H,19H2,1-2H3,(H3,20,21)
InChIKeyGNJSPQKVIDHNRT-UHFFFAOYSA-N
XLogP3.76
TPSA75.89 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.78
LogP ≤ 53.76
H-Bond Donors ≤ 53
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-(1-aminoethyl)-5-chloro-2-(3-fluorophenyl)-6-methylbenzenecarboximidamide?
The IUPAC name of 3-(1-aminoethyl)-5-chloro-2-(3-fluorophenyl)-6-methylbenzenecarboximidamide (CID 88585274) is 3-(1-aminoethyl)-5-chloro-2-(3-fluorophenyl)-6-methylbenzenecarboximidamide.
What is the SMILES notation for 3-(1-aminoethyl)-5-chloro-2-(3-fluorophenyl)-6-methylbenzenecarboximidamide?
The canonical SMILES for 3-(1-aminoethyl)-5-chloro-2-(3-fluorophenyl)-6-methylbenzenecarboximidamide is [H]/N=C(\N)c1c(C)c(Cl)cc(C(C)N)c1-c1cccc(F)c1.
What is the InChIKey of 3-(1-aminoethyl)-5-chloro-2-(3-fluorophenyl)-6-methylbenzenecarboximidamide?
The InChIKey is GNJSPQKVIDHNRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClFN3/c1-8-13(17)7-12(9(2)19)15(14(8)16(20)21)10-4-3-5-11(18)6-10/h3-7,9H,19H2,1-2H3,(H3,20,21).
What are the key properties of 3-(1-aminoethyl)-5-chloro-2-(3-fluorophenyl)-6-methylbenzenecarboximidamide?
3-(1-aminoethyl)-5-chloro-2-(3-fluorophenyl)-6-methylbenzenecarboximidamide has a molecular weight of 305.78 g/mol, XLogP of 3.76, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-aminoethyl)-5-chloro-2-(3-fluorophenyl)-6-methylbenzenecarboximidamide is sourced from PubChem (CID 88585274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).