3-(chloromethyl)-N-(1-cyclopropylethyl)-N-methylisoquinolin-1-amine

C16H19ClN2 — CID 61257014

IUPAC3-(chloromethyl)-N-(1-cyclopropylethyl)-N-methylisoquinolin-1-amine
SMILESCC(C1CC1)N(C)c1nc(CCl)cc2ccccc12
InChIInChI=1S/C16H19ClN2/c1-11(12-7-8-12)19(2)16-15-6-4-3-5-13(15)9-14(10-17)18-16/h3-6,9,11-12H,7-8,10H2,1-2H3
InChIKeyIBVADWYHLDXVDG-UHFFFAOYSA-N
MW274.80 g/mol
LogP4.21
Rot. Bonds4

About 3-(chloromethyl)-N-(1-cyclopropylethyl)-N-methylisoquinolin-1-amine

3-(chloromethyl)-N-(1-cyclopropylethyl)-N-methylisoquinolin-1-amine (PubChem CID 61257014) has the molecular formula C16H19ClN2 and a molecular weight of 274.80 g/mol. Its IUPAC name is 3-(chloromethyl)-N-(1-cyclopropylethyl)-N-methylisoquinolin-1-amine.

Molecular Properties

Compound Name3-(chloromethyl)-N-(1-cyclopropylethyl)-N-methylisoquinolin-1-amine
PubChem CID61257014
Molecular FormulaC16H19ClN2
Molecular Weight274.80 g/mol
Exact Mass274.12
IUPAC Name3-(chloromethyl)-N-(1-cyclopropylethyl)-N-methylisoquinolin-1-amine
SMILESCC(C1CC1)N(C)c1nc(CCl)cc2ccccc12
InChIInChI=1S/C16H19ClN2/c1-11(12-7-8-12)19(2)16-15-6-4-3-5-13(15)9-14(10-17)18-16/h3-6,9,11-12H,7-8,10H2,1-2H3
InChIKeyIBVADWYHLDXVDG-UHFFFAOYSA-N
XLogP4.21
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.80
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(chloromethyl)-N-(1-cyclopropylethyl)-N-methylisoquinolin-1-amine?
The IUPAC name of 3-(chloromethyl)-N-(1-cyclopropylethyl)-N-methylisoquinolin-1-amine (CID 61257014) is 3-(chloromethyl)-N-(1-cyclopropylethyl)-N-methylisoquinolin-1-amine.
What is the SMILES notation for 3-(chloromethyl)-N-(1-cyclopropylethyl)-N-methylisoquinolin-1-amine?
The canonical SMILES for 3-(chloromethyl)-N-(1-cyclopropylethyl)-N-methylisoquinolin-1-amine is CC(C1CC1)N(C)c1nc(CCl)cc2ccccc12.
What is the InChIKey of 3-(chloromethyl)-N-(1-cyclopropylethyl)-N-methylisoquinolin-1-amine?
The InChIKey is IBVADWYHLDXVDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN2/c1-11(12-7-8-12)19(2)16-15-6-4-3-5-13(15)9-14(10-17)18-16/h3-6,9,11-12H,7-8,10H2,1-2H3.
What are the key properties of 3-(chloromethyl)-N-(1-cyclopropylethyl)-N-methylisoquinolin-1-amine?
3-(chloromethyl)-N-(1-cyclopropylethyl)-N-methylisoquinolin-1-amine has a molecular weight of 274.80 g/mol, XLogP of 4.21, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-N-(1-cyclopropylethyl)-N-methylisoquinolin-1-amine is sourced from PubChem (CID 61257014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).