2-[2-(bromomethyl)-2-propylpentyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline

C18H34BrN — CID 65005026

IUPAC2-[2-(bromomethyl)-2-propylpentyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline
SMILESCCCC(CBr)(CCC)CN1CCC2CCCCC2C1
InChIInChI=1S/C18H34BrN/c1-3-10-18(14-19,11-4-2)15-20-12-9-16-7-5-6-8-17(16)13-20/h16-17H,3-15H2,1-2H3
InChIKeyCEVMNQHTYDPWIY-UHFFFAOYSA-N
MW344.38 g/mol
LogP5.48
Rot. Bonds7

About 2-[2-(bromomethyl)-2-propylpentyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline

2-[2-(bromomethyl)-2-propylpentyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline (PubChem CID 65005026) has the molecular formula C18H34BrN and a molecular weight of 344.38 g/mol. Its IUPAC name is 2-[2-(bromomethyl)-2-propylpentyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline.

Molecular Properties

Compound Name2-[2-(bromomethyl)-2-propylpentyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline
PubChem CID65005026
Molecular FormulaC18H34BrN
Molecular Weight344.38 g/mol
Exact Mass343.19
IUPAC Name2-[2-(bromomethyl)-2-propylpentyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline
SMILESCCCC(CBr)(CCC)CN1CCC2CCCCC2C1
InChIInChI=1S/C18H34BrN/c1-3-10-18(14-19,11-4-2)15-20-12-9-16-7-5-6-8-17(16)13-20/h16-17H,3-15H2,1-2H3
InChIKeyCEVMNQHTYDPWIY-UHFFFAOYSA-N
XLogP5.48
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.38
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 2-[2-(bromomethyl)-2-propylpentyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline?
The IUPAC name of 2-[2-(bromomethyl)-2-propylpentyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline (CID 65005026) is 2-[2-(bromomethyl)-2-propylpentyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline.
What is the SMILES notation for 2-[2-(bromomethyl)-2-propylpentyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline?
The canonical SMILES for 2-[2-(bromomethyl)-2-propylpentyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline is CCCC(CBr)(CCC)CN1CCC2CCCCC2C1.
What is the InChIKey of 2-[2-(bromomethyl)-2-propylpentyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline?
The InChIKey is CEVMNQHTYDPWIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34BrN/c1-3-10-18(14-19,11-4-2)15-20-12-9-16-7-5-6-8-17(16)13-20/h16-17H,3-15H2,1-2H3.
What are the key properties of 2-[2-(bromomethyl)-2-propylpentyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline?
2-[2-(bromomethyl)-2-propylpentyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline has a molecular weight of 344.38 g/mol, XLogP of 5.48, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(bromomethyl)-2-propylpentyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline is sourced from PubChem (CID 65005026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).