(1-amino-2-chloroethyl) 2-methylbenzenecarboximidate

C10H13ClN2O — CID 90915646

IUPAC(1-amino-2-chloroethyl) 2-methylbenzenecarboximidate
SMILES[H]/N=C(\OC(N)CCl)c1ccccc1C
InChIInChI=1S/C10H13ClN2O/c1-7-4-2-3-5-8(7)10(13)14-9(12)6-11/h2-5,9,13H,6,12H2,1H3/b13-10-
InChIKeyOANYRTKBCJAORD-RAXLEYEMSA-N
MW212.68 g/mol
LogP1.86
Rot. Bonds3

About (1-amino-2-chloroethyl) 2-methylbenzenecarboximidate

(1-amino-2-chloroethyl) 2-methylbenzenecarboximidate (PubChem CID 90915646) has the molecular formula C10H13ClN2O and a molecular weight of 212.68 g/mol. Its IUPAC name is (1-amino-2-chloroethyl) 2-methylbenzenecarboximidate.

Molecular Properties

Compound Name(1-amino-2-chloroethyl) 2-methylbenzenecarboximidate
PubChem CID90915646
Molecular FormulaC10H13ClN2O
Molecular Weight212.68 g/mol
Exact Mass212.07
IUPAC Name(1-amino-2-chloroethyl) 2-methylbenzenecarboximidate
SMILES[H]/N=C(\OC(N)CCl)c1ccccc1C
InChIInChI=1S/C10H13ClN2O/c1-7-4-2-3-5-8(7)10(13)14-9(12)6-11/h2-5,9,13H,6,12H2,1H3/b13-10-
InChIKeyOANYRTKBCJAORD-RAXLEYEMSA-N
XLogP1.86
TPSA59.10 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.68
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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 (1-amino-2-chloroethyl) 2-methylbenzenecarboximidate?
The IUPAC name of (1-amino-2-chloroethyl) 2-methylbenzenecarboximidate (CID 90915646) is (1-amino-2-chloroethyl) 2-methylbenzenecarboximidate.
What is the SMILES notation for (1-amino-2-chloroethyl) 2-methylbenzenecarboximidate?
The canonical SMILES for (1-amino-2-chloroethyl) 2-methylbenzenecarboximidate is [H]/N=C(\OC(N)CCl)c1ccccc1C.
What is the InChIKey of (1-amino-2-chloroethyl) 2-methylbenzenecarboximidate?
The InChIKey is OANYRTKBCJAORD-RAXLEYEMSA-N. The full InChI is InChI=1S/C10H13ClN2O/c1-7-4-2-3-5-8(7)10(13)14-9(12)6-11/h2-5,9,13H,6,12H2,1H3/b13-10-.
What are the key properties of (1-amino-2-chloroethyl) 2-methylbenzenecarboximidate?
(1-amino-2-chloroethyl) 2-methylbenzenecarboximidate has a molecular weight of 212.68 g/mol, XLogP of 1.86, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-amino-2-chloroethyl) 2-methylbenzenecarboximidate is sourced from PubChem (CID 90915646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).