3-[6-bromo-4-[[4-[(dimethylamino)methyl]cyclohexyl]amino]quinolin-3-yl]propanal

C21H28BrN3O — CID 118658975

IUPAC3-[6-bromo-4-[[4-[(dimethylamino)methyl]cyclohexyl]amino]quinolin-3-yl]propanal
SMILESCN(C)CC1CCC(Nc2c(CCC=O)cnc3ccc(Br)cc23)CC1
InChIInChI=1S/C21H28BrN3O/c1-25(2)14-15-5-8-18(9-6-15)24-21-16(4-3-11-26)13-23-20-10-7-17(22)12-19(20)21/h7,10-13,15,18H,3-6,8-9,14H2,1-2H3,(H,23,24)
InChIKeyWFBQPTZXKSHZKH-UHFFFAOYSA-N
MW418.38 g/mol
LogP4.66
Rot. Bonds7

About 3-[6-bromo-4-[[4-[(dimethylamino)methyl]cyclohexyl]amino]quinolin-3-yl]propanal

3-[6-bromo-4-[[4-[(dimethylamino)methyl]cyclohexyl]amino]quinolin-3-yl]propanal (PubChem CID 118658975) has the molecular formula C21H28BrN3O and a molecular weight of 418.38 g/mol. Its IUPAC name is 3-[6-bromo-4-[[4-[(dimethylamino)methyl]cyclohexyl]amino]quinolin-3-yl]propanal.

Molecular Properties

Compound Name3-[6-bromo-4-[[4-[(dimethylamino)methyl]cyclohexyl]amino]quinolin-3-yl]propanal
PubChem CID118658975
Molecular FormulaC21H28BrN3O
Molecular Weight418.38 g/mol
Exact Mass417.14
IUPAC Name3-[6-bromo-4-[[4-[(dimethylamino)methyl]cyclohexyl]amino]quinolin-3-yl]propanal
SMILESCN(C)CC1CCC(Nc2c(CCC=O)cnc3ccc(Br)cc23)CC1
InChIInChI=1S/C21H28BrN3O/c1-25(2)14-15-5-8-18(9-6-15)24-21-16(4-3-11-26)13-23-20-10-7-17(22)12-19(20)21/h7,10-13,15,18H,3-6,8-9,14H2,1-2H3,(H,23,24)
InChIKeyWFBQPTZXKSHZKH-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 3-[6-bromo-4-[[4-[(dimethylamino)methyl]cyclohexyl]amino]quinolin-3-yl]propanal?
The IUPAC name of 3-[6-bromo-4-[[4-[(dimethylamino)methyl]cyclohexyl]amino]quinolin-3-yl]propanal (CID 118658975) is 3-[6-bromo-4-[[4-[(dimethylamino)methyl]cyclohexyl]amino]quinolin-3-yl]propanal.
What is the SMILES notation for 3-[6-bromo-4-[[4-[(dimethylamino)methyl]cyclohexyl]amino]quinolin-3-yl]propanal?
The canonical SMILES for 3-[6-bromo-4-[[4-[(dimethylamino)methyl]cyclohexyl]amino]quinolin-3-yl]propanal is CN(C)CC1CCC(Nc2c(CCC=O)cnc3ccc(Br)cc23)CC1.
What is the InChIKey of 3-[6-bromo-4-[[4-[(dimethylamino)methyl]cyclohexyl]amino]quinolin-3-yl]propanal?
The InChIKey is WFBQPTZXKSHZKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28BrN3O/c1-25(2)14-15-5-8-18(9-6-15)24-21-16(4-3-11-26)13-23-20-10-7-17(22)12-19(20)21/h7,10-13,15,18H,3-6,8-9,14H2,1-2H3,(H,23,24).
What are the key properties of 3-[6-bromo-4-[[4-[(dimethylamino)methyl]cyclohexyl]amino]quinolin-3-yl]propanal?
3-[6-bromo-4-[[4-[(dimethylamino)methyl]cyclohexyl]amino]quinolin-3-yl]propanal 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 3-[6-bromo-4-[[4-[(dimethylamino)methyl]cyclohexyl]amino]quinolin-3-yl]propanal is sourced from PubChem (CID 118658975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).