2-chloro-N'-(1-methyl-3,4-dihydro-2H-quinolin-7-yl)ethanimidamide

C12H16ClN3 — CID 169366960

IUPAC2-chloro-N'-(1-methyl-3,4-dihydro-2H-quinolin-7-yl)ethanimidamide
SMILESCN1CCCc2ccc(/N=C(/N)CCl)cc21
InChIInChI=1S/C12H16ClN3/c1-16-6-2-3-9-4-5-10(7-11(9)16)15-12(14)8-13/h4-5,7H,2-3,6,8H2,1H3,(H2,14,15)
InChIKeyMBHJENBXJJXOCA-UHFFFAOYSA-N
MW237.73 g/mol
LogP2.30
Rot. Bonds2

About 2-chloro-N'-(1-methyl-3,4-dihydro-2H-quinolin-7-yl)ethanimidamide

2-chloro-N'-(1-methyl-3,4-dihydro-2H-quinolin-7-yl)ethanimidamide (PubChem CID 169366960) has the molecular formula C12H16ClN3 and a molecular weight of 237.73 g/mol. Its IUPAC name is 2-chloro-N'-(1-methyl-3,4-dihydro-2H-quinolin-7-yl)ethanimidamide.

Molecular Properties

Compound Name2-chloro-N'-(1-methyl-3,4-dihydro-2H-quinolin-7-yl)ethanimidamide
PubChem CID169366960
Molecular FormulaC12H16ClN3
Molecular Weight237.73 g/mol
Exact Mass237.10
IUPAC Name2-chloro-N'-(1-methyl-3,4-dihydro-2H-quinolin-7-yl)ethanimidamide
SMILESCN1CCCc2ccc(/N=C(/N)CCl)cc21
InChIInChI=1S/C12H16ClN3/c1-16-6-2-3-9-4-5-10(7-11(9)16)15-12(14)8-13/h4-5,7H,2-3,6,8H2,1H3,(H2,14,15)
InChIKeyMBHJENBXJJXOCA-UHFFFAOYSA-N
XLogP2.30
TPSA41.62 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.73
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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 2-chloro-N'-(1-methyl-3,4-dihydro-2H-quinolin-7-yl)ethanimidamide?
The IUPAC name of 2-chloro-N'-(1-methyl-3,4-dihydro-2H-quinolin-7-yl)ethanimidamide (CID 169366960) is 2-chloro-N'-(1-methyl-3,4-dihydro-2H-quinolin-7-yl)ethanimidamide.
What is the SMILES notation for 2-chloro-N'-(1-methyl-3,4-dihydro-2H-quinolin-7-yl)ethanimidamide?
The canonical SMILES for 2-chloro-N'-(1-methyl-3,4-dihydro-2H-quinolin-7-yl)ethanimidamide is CN1CCCc2ccc(/N=C(/N)CCl)cc21.
What is the InChIKey of 2-chloro-N'-(1-methyl-3,4-dihydro-2H-quinolin-7-yl)ethanimidamide?
The InChIKey is MBHJENBXJJXOCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN3/c1-16-6-2-3-9-4-5-10(7-11(9)16)15-12(14)8-13/h4-5,7H,2-3,6,8H2,1H3,(H2,14,15).
What are the key properties of 2-chloro-N'-(1-methyl-3,4-dihydro-2H-quinolin-7-yl)ethanimidamide?
2-chloro-N'-(1-methyl-3,4-dihydro-2H-quinolin-7-yl)ethanimidamide has a molecular weight of 237.73 g/mol, XLogP of 2.30, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N'-(1-methyl-3,4-dihydro-2H-quinolin-7-yl)ethanimidamide is sourced from PubChem (CID 169366960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).