2-[6-bromo-4-[[4-[2-(dimethylamino)ethyl]cyclohexyl]amino]quinolin-3-yl]acetaldehyde

C21H28BrN3O — CID 87121054

IUPAC2-[6-bromo-4-[[4-[2-(dimethylamino)ethyl]cyclohexyl]amino]quinolin-3-yl]acetaldehyde
SMILESCN(C)CCC1CCC(Nc2c(CC=O)cnc3ccc(Br)cc23)CC1
InChIInChI=1S/C21H28BrN3O/c1-25(2)11-9-15-3-6-18(7-4-15)24-21-16(10-12-26)14-23-20-8-5-17(22)13-19(20)21/h5,8,12-15,18H,3-4,6-7,9-11H2,1-2H3,(H,23,24)
InChIKeyPIBHIDCTRXWDSM-UHFFFAOYSA-N
MW418.38 g/mol
LogP4.66
Rot. Bonds7

About 2-[6-bromo-4-[[4-[2-(dimethylamino)ethyl]cyclohexyl]amino]quinolin-3-yl]acetaldehyde

2-[6-bromo-4-[[4-[2-(dimethylamino)ethyl]cyclohexyl]amino]quinolin-3-yl]acetaldehyde (PubChem CID 87121054) has the molecular formula C21H28BrN3O and a molecular weight of 418.38 g/mol. Its IUPAC name is 2-[6-bromo-4-[[4-[2-(dimethylamino)ethyl]cyclohexyl]amino]quinolin-3-yl]acetaldehyde.

Molecular Properties

Compound Name2-[6-bromo-4-[[4-[2-(dimethylamino)ethyl]cyclohexyl]amino]quinolin-3-yl]acetaldehyde
PubChem CID87121054
Molecular FormulaC21H28BrN3O
Molecular Weight418.38 g/mol
Exact Mass417.14
IUPAC Name2-[6-bromo-4-[[4-[2-(dimethylamino)ethyl]cyclohexyl]amino]quinolin-3-yl]acetaldehyde
SMILESCN(C)CCC1CCC(Nc2c(CC=O)cnc3ccc(Br)cc23)CC1
InChIInChI=1S/C21H28BrN3O/c1-25(2)11-9-15-3-6-18(7-4-15)24-21-16(10-12-26)14-23-20-8-5-17(22)13-19(20)21/h5,8,12-15,18H,3-4,6-7,9-11H2,1-2H3,(H,23,24)
InChIKeyPIBHIDCTRXWDSM-UHFFFAOYSA-N
XLogP4.66
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.38
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[6-bromo-4-[[4-[2-(dimethylamino)ethyl]cyclohexyl]amino]quinolin-3-yl]acetaldehyde?
The IUPAC name of 2-[6-bromo-4-[[4-[2-(dimethylamino)ethyl]cyclohexyl]amino]quinolin-3-yl]acetaldehyde (CID 87121054) is 2-[6-bromo-4-[[4-[2-(dimethylamino)ethyl]cyclohexyl]amino]quinolin-3-yl]acetaldehyde.
What is the SMILES notation for 2-[6-bromo-4-[[4-[2-(dimethylamino)ethyl]cyclohexyl]amino]quinolin-3-yl]acetaldehyde?
The canonical SMILES for 2-[6-bromo-4-[[4-[2-(dimethylamino)ethyl]cyclohexyl]amino]quinolin-3-yl]acetaldehyde is CN(C)CCC1CCC(Nc2c(CC=O)cnc3ccc(Br)cc23)CC1.
What is the InChIKey of 2-[6-bromo-4-[[4-[2-(dimethylamino)ethyl]cyclohexyl]amino]quinolin-3-yl]acetaldehyde?
The InChIKey is PIBHIDCTRXWDSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28BrN3O/c1-25(2)11-9-15-3-6-18(7-4-15)24-21-16(10-12-26)14-23-20-8-5-17(22)13-19(20)21/h5,8,12-15,18H,3-4,6-7,9-11H2,1-2H3,(H,23,24).
What are the key properties of 2-[6-bromo-4-[[4-[2-(dimethylamino)ethyl]cyclohexyl]amino]quinolin-3-yl]acetaldehyde?
2-[6-bromo-4-[[4-[2-(dimethylamino)ethyl]cyclohexyl]amino]quinolin-3-yl]acetaldehyde has a molecular weight of 418.38 g/mol, XLogP of 4.66, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-bromo-4-[[4-[2-(dimethylamino)ethyl]cyclohexyl]amino]quinolin-3-yl]acetaldehyde is sourced from PubChem (CID 87121054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).