N-chloro-3-methylisoquinolin-4-amine

C10H9ClN2 — CID 87713222

IUPACN-chloro-3-methylisoquinolin-4-amine
SMILESCc1ncc2ccccc2c1NCl
InChIInChI=1S/C10H9ClN2/c1-7-10(13-11)9-5-3-2-4-8(9)6-12-7/h2-6,13H,1H3
InChIKeySQTJZWLZXFUJTQ-UHFFFAOYSA-N
MW192.65 g/mol
LogP3.11
Rot. Bonds1

About N-chloro-3-methylisoquinolin-4-amine

N-chloro-3-methylisoquinolin-4-amine (PubChem CID 87713222) has the molecular formula C10H9ClN2 and a molecular weight of 192.65 g/mol. Its IUPAC name is N-chloro-3-methylisoquinolin-4-amine.

Molecular Properties

Compound NameN-chloro-3-methylisoquinolin-4-amine
PubChem CID87713222
Molecular FormulaC10H9ClN2
Molecular Weight192.65 g/mol
Exact Mass192.05
IUPAC NameN-chloro-3-methylisoquinolin-4-amine
SMILESCc1ncc2ccccc2c1NCl
InChIInChI=1S/C10H9ClN2/c1-7-10(13-11)9-5-3-2-4-8(9)6-12-7/h2-6,13H,1H3
InChIKeySQTJZWLZXFUJTQ-UHFFFAOYSA-N
XLogP3.11
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.65
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-chloro-3-methylisoquinolin-4-amine?
The IUPAC name of N-chloro-3-methylisoquinolin-4-amine (CID 87713222) is N-chloro-3-methylisoquinolin-4-amine.
What is the SMILES notation for N-chloro-3-methylisoquinolin-4-amine?
The canonical SMILES for N-chloro-3-methylisoquinolin-4-amine is Cc1ncc2ccccc2c1NCl.
What is the InChIKey of N-chloro-3-methylisoquinolin-4-amine?
The InChIKey is SQTJZWLZXFUJTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClN2/c1-7-10(13-11)9-5-3-2-4-8(9)6-12-7/h2-6,13H,1H3.
What are the key properties of N-chloro-3-methylisoquinolin-4-amine?
N-chloro-3-methylisoquinolin-4-amine has a molecular weight of 192.65 g/mol, XLogP of 3.11, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-chloro-3-methylisoquinolin-4-amine is sourced from PubChem (CID 87713222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).