4-[3-[(4-butyl-1-bicyclo[2.2.2]octanyl)amino]-1-phenylpropyl]pyridine-2,3,6-triamine

C26H39N5 — CID 155112982

IUPAC4-[3-[(4-butyl-1-bicyclo[2.2.2]octanyl)amino]-1-phenylpropyl]pyridine-2,3,6-triamine
SMILESCCCCC12CCC(NCCC(c3ccccc3)c3cc(N)nc(N)c3N)(CC1)CC2
InChIInChI=1S/C26H39N5/c1-2-3-10-25-11-14-26(15-12-25,16-13-25)30-17-9-20(19-7-5-4-6-8-19)21-18-22(27)31-24(29)23(21)28/h4-8,18,20,30H,2-3,9-17,28H2,1H3,(H4,27,29,31)
InChIKeyFPZXYKXJKPZYMH-UHFFFAOYSA-N
MW421.63 g/mol
LogP5.22
Rot. Bonds9

About 4-[3-[(4-butyl-1-bicyclo[2.2.2]octanyl)amino]-1-phenylpropyl]pyridine-2,3,6-triamine

4-[3-[(4-butyl-1-bicyclo[2.2.2]octanyl)amino]-1-phenylpropyl]pyridine-2,3,6-triamine (PubChem CID 155112982) has the molecular formula C26H39N5 and a molecular weight of 421.63 g/mol. Its IUPAC name is 4-[3-[(4-butyl-1-bicyclo[2.2.2]octanyl)amino]-1-phenylpropyl]pyridine-2,3,6-triamine.

Molecular Properties

Compound Name4-[3-[(4-butyl-1-bicyclo[2.2.2]octanyl)amino]-1-phenylpropyl]pyridine-2,3,6-triamine
PubChem CID155112982
Molecular FormulaC26H39N5
Molecular Weight421.63 g/mol
Exact Mass421.32
IUPAC Name4-[3-[(4-butyl-1-bicyclo[2.2.2]octanyl)amino]-1-phenylpropyl]pyridine-2,3,6-triamine
SMILESCCCCC12CCC(NCCC(c3ccccc3)c3cc(N)nc(N)c3N)(CC1)CC2
InChIInChI=1S/C26H39N5/c1-2-3-10-25-11-14-26(15-12-25,16-13-25)30-17-9-20(19-7-5-4-6-8-19)21-18-22(27)31-24(29)23(21)28/h4-8,18,20,30H,2-3,9-17,28H2,1H3,(H4,27,29,31)
InChIKeyFPZXYKXJKPZYMH-UHFFFAOYSA-N
XLogP5.22
TPSA102.98 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.63
LogP ≤ 55.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 4-[3-[(4-butyl-1-bicyclo[2.2.2]octanyl)amino]-1-phenylpropyl]pyridine-2,3,6-triamine with MolForge

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Related Compounds

N1-(3-(2-(6-Amino-4-Methylpyridin-2-Yl)ethyl)phenyl)-N1,N2-Dimethylethane-1,2-Diamine
CID 91808024
N'-[3-[2-(6-amino-4-methyl-2-pyridinyl)ethyl]phenyl]-N'-methylethane-1,2-diamine
CID 121312091
US9951014, Name 10b
CID 121300990
4-Phenyl-3-phenyldiazenylpyridine-2,6-diamine
CID 178312609
3-[(4-Benzylphenyl)diazenyl]pyridine-2,6-diamine
CID 178314709
4-[1-(2-Fluorophenyl)-2-phenylethyl]pyridine-2,3,6-triamine
CID 130450743
4-[3-[2,2-Difluoroethyl-(4-phenyl-1-bicyclo[2.2.2]octanyl)amino]-1-phenylpropyl]-6-hydrazinylpyridine-2,5-diamine
CID 145371760
4-[2-[(2,2-Difluoro-2-phenylethyl)amino]-1-phenylethyl]pyridine-2,6-diamine;ethane
CID 145371777
4-[1-Phenyl-3-[[4-(trifluoromethyl)phenyl]methylamino]propyl]pyridine-2,3,6-triamine
CID 145371800
6-Hydrazinyl-4-[1-phenyl-3-[[4-phenyl-1-(trifluoromethyl)cyclohexyl]amino]propyl]pyridine-2,5-diamine
CID 145371873
4-[3-[[4-(4-Fluorophenyl)cyclohexyl]amino]-1-phenylpropyl]-6-hydrazinylpyridine-2,5-diamine
CID 145371933
6-N-[2-(4,4-dimethylpent-1-en-2-ylamino)cyclohexyl]-3-ethynyl-5-fluoro-2-N-(4-propan-2-ylphenyl)pyridine-2,6-diamine
CID 145602698

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(4-butyl-1-bicyclo[2.2.2]octanyl)amino]-1-phenylpropyl]pyridine-2,3,6-triamine?
The IUPAC name of 4-[3-[(4-butyl-1-bicyclo[2.2.2]octanyl)amino]-1-phenylpropyl]pyridine-2,3,6-triamine (CID 155112982) is 4-[3-[(4-butyl-1-bicyclo[2.2.2]octanyl)amino]-1-phenylpropyl]pyridine-2,3,6-triamine.
What is the SMILES notation for 4-[3-[(4-butyl-1-bicyclo[2.2.2]octanyl)amino]-1-phenylpropyl]pyridine-2,3,6-triamine?
The canonical SMILES for 4-[3-[(4-butyl-1-bicyclo[2.2.2]octanyl)amino]-1-phenylpropyl]pyridine-2,3,6-triamine is CCCCC12CCC(NCCC(c3ccccc3)c3cc(N)nc(N)c3N)(CC1)CC2.
What is the InChIKey of 4-[3-[(4-butyl-1-bicyclo[2.2.2]octanyl)amino]-1-phenylpropyl]pyridine-2,3,6-triamine?
The InChIKey is FPZXYKXJKPZYMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39N5/c1-2-3-10-25-11-14-26(15-12-25,16-13-25)30-17-9-20(19-7-5-4-6-8-19)21-18-22(27)31-24(29)23(21)28/h4-8,18,20,30H,2-3,9-17,28H2,1H3,(H4,27,29,31).
What are the key properties of 4-[3-[(4-butyl-1-bicyclo[2.2.2]octanyl)amino]-1-phenylpropyl]pyridine-2,3,6-triamine?
4-[3-[(4-butyl-1-bicyclo[2.2.2]octanyl)amino]-1-phenylpropyl]pyridine-2,3,6-triamine has a molecular weight of 421.63 g/mol, XLogP of 5.22, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(4-butyl-1-bicyclo[2.2.2]octanyl)amino]-1-phenylpropyl]pyridine-2,3,6-triamine is sourced from PubChem (CID 155112982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).