2-(4-bromobutyl)-6-chloro-3,4-dihydro-1H-isoquinoline-1-carbaldehyde

C14H17BrClNO — CID 174304066

IUPAC2-(4-bromobutyl)-6-chloro-3,4-dihydro-1H-isoquinoline-1-carbaldehyde
SMILESO=CC1c2ccc(Cl)cc2CCN1CCCCBr
InChIInChI=1S/C14H17BrClNO/c15-6-1-2-7-17-8-5-11-9-12(16)3-4-13(11)14(17)10-18/h3-4,9-10,14H,1-2,5-8H2
InChIKeyKWFSIUCVLXDLLR-UHFFFAOYSA-N
MW330.65 g/mol
LogP3.61
Rot. Bonds5

About 2-(4-bromobutyl)-6-chloro-3,4-dihydro-1H-isoquinoline-1-carbaldehyde

2-(4-bromobutyl)-6-chloro-3,4-dihydro-1H-isoquinoline-1-carbaldehyde (PubChem CID 174304066) has the molecular formula C14H17BrClNO and a molecular weight of 330.65 g/mol. Its IUPAC name is 2-(4-bromobutyl)-6-chloro-3,4-dihydro-1H-isoquinoline-1-carbaldehyde.

Molecular Properties

Compound Name2-(4-bromobutyl)-6-chloro-3,4-dihydro-1H-isoquinoline-1-carbaldehyde
PubChem CID174304066
Molecular FormulaC14H17BrClNO
Molecular Weight330.65 g/mol
Exact Mass329.02
IUPAC Name2-(4-bromobutyl)-6-chloro-3,4-dihydro-1H-isoquinoline-1-carbaldehyde
SMILESO=CC1c2ccc(Cl)cc2CCN1CCCCBr
InChIInChI=1S/C14H17BrClNO/c15-6-1-2-7-17-8-5-11-9-12(16)3-4-13(11)14(17)10-18/h3-4,9-10,14H,1-2,5-8H2
InChIKeyKWFSIUCVLXDLLR-UHFFFAOYSA-N
XLogP3.61
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.65
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromobutyl)-6-chloro-3,4-dihydro-1H-isoquinoline-1-carbaldehyde?
The IUPAC name of 2-(4-bromobutyl)-6-chloro-3,4-dihydro-1H-isoquinoline-1-carbaldehyde (CID 174304066) is 2-(4-bromobutyl)-6-chloro-3,4-dihydro-1H-isoquinoline-1-carbaldehyde.
What is the SMILES notation for 2-(4-bromobutyl)-6-chloro-3,4-dihydro-1H-isoquinoline-1-carbaldehyde?
The canonical SMILES for 2-(4-bromobutyl)-6-chloro-3,4-dihydro-1H-isoquinoline-1-carbaldehyde is O=CC1c2ccc(Cl)cc2CCN1CCCCBr.
What is the InChIKey of 2-(4-bromobutyl)-6-chloro-3,4-dihydro-1H-isoquinoline-1-carbaldehyde?
The InChIKey is KWFSIUCVLXDLLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrClNO/c15-6-1-2-7-17-8-5-11-9-12(16)3-4-13(11)14(17)10-18/h3-4,9-10,14H,1-2,5-8H2.
What are the key properties of 2-(4-bromobutyl)-6-chloro-3,4-dihydro-1H-isoquinoline-1-carbaldehyde?
2-(4-bromobutyl)-6-chloro-3,4-dihydro-1H-isoquinoline-1-carbaldehyde has a molecular weight of 330.65 g/mol, XLogP of 3.61, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromobutyl)-6-chloro-3,4-dihydro-1H-isoquinoline-1-carbaldehyde is sourced from PubChem (CID 174304066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).