5-bromo-N-(2-bromoethyl)-N-propan-2-ylisoquinolin-1-amine

C14H16Br2N2 — CID 106542837

IUPAC5-bromo-N-(2-bromoethyl)-N-propan-2-ylisoquinolin-1-amine
SMILESCC(C)N(CCBr)c1nccc2c(Br)cccc12
InChIInChI=1S/C14H16Br2N2/c1-10(2)18(9-7-15)14-12-4-3-5-13(16)11(12)6-8-17-14/h3-6,8,10H,7,9H2,1-2H3
InChIKeyPAKOJINRXNTEEP-UHFFFAOYSA-N
MW372.10 g/mol
LogP4.61
Rot. Bonds4

About 5-bromo-N-(2-bromoethyl)-N-propan-2-ylisoquinolin-1-amine

5-bromo-N-(2-bromoethyl)-N-propan-2-ylisoquinolin-1-amine (PubChem CID 106542837) has the molecular formula C14H16Br2N2 and a molecular weight of 372.10 g/mol. Its IUPAC name is 5-bromo-N-(2-bromoethyl)-N-propan-2-ylisoquinolin-1-amine.

Molecular Properties

Compound Name5-bromo-N-(2-bromoethyl)-N-propan-2-ylisoquinolin-1-amine
PubChem CID106542837
Molecular FormulaC14H16Br2N2
Molecular Weight372.10 g/mol
Exact Mass369.97
IUPAC Name5-bromo-N-(2-bromoethyl)-N-propan-2-ylisoquinolin-1-amine
SMILESCC(C)N(CCBr)c1nccc2c(Br)cccc12
InChIInChI=1S/C14H16Br2N2/c1-10(2)18(9-7-15)14-12-4-3-5-13(16)11(12)6-8-17-14/h3-6,8,10H,7,9H2,1-2H3
InChIKeyPAKOJINRXNTEEP-UHFFFAOYSA-N
XLogP4.61
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.10
LogP ≤ 54.61
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 5-bromo-N-(2-bromoethyl)-N-propan-2-ylisoquinolin-1-amine?
The IUPAC name of 5-bromo-N-(2-bromoethyl)-N-propan-2-ylisoquinolin-1-amine (CID 106542837) is 5-bromo-N-(2-bromoethyl)-N-propan-2-ylisoquinolin-1-amine.
What is the SMILES notation for 5-bromo-N-(2-bromoethyl)-N-propan-2-ylisoquinolin-1-amine?
The canonical SMILES for 5-bromo-N-(2-bromoethyl)-N-propan-2-ylisoquinolin-1-amine is CC(C)N(CCBr)c1nccc2c(Br)cccc12.
What is the InChIKey of 5-bromo-N-(2-bromoethyl)-N-propan-2-ylisoquinolin-1-amine?
The InChIKey is PAKOJINRXNTEEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16Br2N2/c1-10(2)18(9-7-15)14-12-4-3-5-13(16)11(12)6-8-17-14/h3-6,8,10H,7,9H2,1-2H3.
What are the key properties of 5-bromo-N-(2-bromoethyl)-N-propan-2-ylisoquinolin-1-amine?
5-bromo-N-(2-bromoethyl)-N-propan-2-ylisoquinolin-1-amine has a molecular weight of 372.10 g/mol, XLogP of 4.61, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-(2-bromoethyl)-N-propan-2-ylisoquinolin-1-amine is sourced from PubChem (CID 106542837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).