3-(aminomethyl)-N-ethyl-N-(2-methylpropyl)isoquinolin-1-amine

C16H23N3 — CID 55054975

IUPAC3-(aminomethyl)-N-ethyl-N-(2-methylpropyl)isoquinolin-1-amine
SMILESCCN(CC(C)C)c1nc(CN)cc2ccccc12
InChIInChI=1S/C16H23N3/c1-4-19(11-12(2)3)16-15-8-6-5-7-13(15)9-14(10-17)18-16/h5-9,12H,4,10-11,17H2,1-3H3
InChIKeyVEGYQGVOTZUTBH-UHFFFAOYSA-N
MW257.38 g/mol
LogP3.18
Rot. Bonds5

About 3-(aminomethyl)-N-ethyl-N-(2-methylpropyl)isoquinolin-1-amine

3-(aminomethyl)-N-ethyl-N-(2-methylpropyl)isoquinolin-1-amine (PubChem CID 55054975) has the molecular formula C16H23N3 and a molecular weight of 257.38 g/mol. Its IUPAC name is 3-(aminomethyl)-N-ethyl-N-(2-methylpropyl)isoquinolin-1-amine.

Molecular Properties

Compound Name3-(aminomethyl)-N-ethyl-N-(2-methylpropyl)isoquinolin-1-amine
PubChem CID55054975
Molecular FormulaC16H23N3
Molecular Weight257.38 g/mol
Exact Mass257.19
IUPAC Name3-(aminomethyl)-N-ethyl-N-(2-methylpropyl)isoquinolin-1-amine
SMILESCCN(CC(C)C)c1nc(CN)cc2ccccc12
InChIInChI=1S/C16H23N3/c1-4-19(11-12(2)3)16-15-8-6-5-7-13(15)9-14(10-17)18-16/h5-9,12H,4,10-11,17H2,1-3H3
InChIKeyVEGYQGVOTZUTBH-UHFFFAOYSA-N
XLogP3.18
TPSA42.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.38
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-N-ethyl-N-(2-methylpropyl)isoquinolin-1-amine?
The IUPAC name of 3-(aminomethyl)-N-ethyl-N-(2-methylpropyl)isoquinolin-1-amine (CID 55054975) is 3-(aminomethyl)-N-ethyl-N-(2-methylpropyl)isoquinolin-1-amine.
What is the SMILES notation for 3-(aminomethyl)-N-ethyl-N-(2-methylpropyl)isoquinolin-1-amine?
The canonical SMILES for 3-(aminomethyl)-N-ethyl-N-(2-methylpropyl)isoquinolin-1-amine is CCN(CC(C)C)c1nc(CN)cc2ccccc12.
What is the InChIKey of 3-(aminomethyl)-N-ethyl-N-(2-methylpropyl)isoquinolin-1-amine?
The InChIKey is VEGYQGVOTZUTBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3/c1-4-19(11-12(2)3)16-15-8-6-5-7-13(15)9-14(10-17)18-16/h5-9,12H,4,10-11,17H2,1-3H3.
What are the key properties of 3-(aminomethyl)-N-ethyl-N-(2-methylpropyl)isoquinolin-1-amine?
3-(aminomethyl)-N-ethyl-N-(2-methylpropyl)isoquinolin-1-amine has a molecular weight of 257.38 g/mol, XLogP of 3.18, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-N-ethyl-N-(2-methylpropyl)isoquinolin-1-amine is sourced from PubChem (CID 55054975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).