3-chloro-N,N-dimethylisoquinolin-1-amine

C11H11ClN2 — CID 57431935

IUPAC3-chloro-N,N-dimethylisoquinolin-1-amine
SMILESCN(C)c1nc(Cl)cc2ccccc12
InChIInChI=1S/C11H11ClN2/c1-14(2)11-9-6-4-3-5-8(9)7-10(12)13-11/h3-7H,1-2H3
InChIKeyKRTGXIXASZHTHQ-UHFFFAOYSA-N
MW206.68 g/mol
LogP2.95
Rot. Bonds1

About 3-chloro-N,N-dimethylisoquinolin-1-amine

3-chloro-N,N-dimethylisoquinolin-1-amine (PubChem CID 57431935) has the molecular formula C11H11ClN2 and a molecular weight of 206.68 g/mol. Its IUPAC name is 3-chloro-N,N-dimethylisoquinolin-1-amine.

Molecular Properties

Compound Name3-chloro-N,N-dimethylisoquinolin-1-amine
PubChem CID57431935
Molecular FormulaC11H11ClN2
Molecular Weight206.68 g/mol
Exact Mass206.06
IUPAC Name3-chloro-N,N-dimethylisoquinolin-1-amine
SMILESCN(C)c1nc(Cl)cc2ccccc12
InChIInChI=1S/C11H11ClN2/c1-14(2)11-9-6-4-3-5-8(9)7-10(12)13-11/h3-7H,1-2H3
InChIKeyKRTGXIXASZHTHQ-UHFFFAOYSA-N
XLogP2.95
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.68
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N,N-dimethylisoquinolin-1-amine?
The IUPAC name of 3-chloro-N,N-dimethylisoquinolin-1-amine (CID 57431935) is 3-chloro-N,N-dimethylisoquinolin-1-amine.
What is the SMILES notation for 3-chloro-N,N-dimethylisoquinolin-1-amine?
The canonical SMILES for 3-chloro-N,N-dimethylisoquinolin-1-amine is CN(C)c1nc(Cl)cc2ccccc12.
What is the InChIKey of 3-chloro-N,N-dimethylisoquinolin-1-amine?
The InChIKey is KRTGXIXASZHTHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN2/c1-14(2)11-9-6-4-3-5-8(9)7-10(12)13-11/h3-7H,1-2H3.
What are the key properties of 3-chloro-N,N-dimethylisoquinolin-1-amine?
3-chloro-N,N-dimethylisoquinolin-1-amine has a molecular weight of 206.68 g/mol, XLogP of 2.95, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N,N-dimethylisoquinolin-1-amine is sourced from PubChem (CID 57431935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).