N-butyl-2-methyl-3-[2-[[(4Z)-1-methyl-6-(2-methylbutyl)-3-bicyclo[5.4.1]dodec-4-enyl]oxy]ethyl]heptan-2-amine

C32H61NO — CID 135143462

IUPACN-butyl-2-methyl-3-[2-[[(4Z)-1-methyl-6-(2-methylbutyl)-3-bicyclo[5.4.1]dodec-4-enyl]oxy]ethyl]heptan-2-amine
SMILESCCCCNC(C)(C)C(CCCC)CCOC1/C=C\C(CC(C)CC)C2CCCCC(C)(C1)C2
InChIInChI=1S/C32H61NO/c1-8-11-16-29(31(5,6)33-21-12-9-2)19-22-34-30-18-17-27(23-26(4)10-3)28-15-13-14-20-32(7,24-28)25-30/h17-18,26-30,33H,8-16,19-25H2,1-7H3/b18-17-
InChIKeyLQHWDSJNNCIXND-ZCXUNETKSA-N
MW475.85 g/mol
LogP9.34
Rot. Bonds15

About N-butyl-2-methyl-3-[2-[[(4Z)-1-methyl-6-(2-methylbutyl)-3-bicyclo[5.4.1]dodec-4-enyl]oxy]ethyl]heptan-2-amine

N-butyl-2-methyl-3-[2-[[(4Z)-1-methyl-6-(2-methylbutyl)-3-bicyclo[5.4.1]dodec-4-enyl]oxy]ethyl]heptan-2-amine (PubChem CID 135143462) has the molecular formula C32H61NO and a molecular weight of 475.85 g/mol. Its IUPAC name is N-butyl-2-methyl-3-[2-[[(4Z)-1-methyl-6-(2-methylbutyl)-3-bicyclo[5.4.1]dodec-4-enyl]oxy]ethyl]heptan-2-amine.

Molecular Properties

Compound NameN-butyl-2-methyl-3-[2-[[(4Z)-1-methyl-6-(2-methylbutyl)-3-bicyclo[5.4.1]dodec-4-enyl]oxy]ethyl]heptan-2-amine
PubChem CID135143462
Molecular FormulaC32H61NO
Molecular Weight475.85 g/mol
Exact Mass475.48
IUPAC NameN-butyl-2-methyl-3-[2-[[(4Z)-1-methyl-6-(2-methylbutyl)-3-bicyclo[5.4.1]dodec-4-enyl]oxy]ethyl]heptan-2-amine
SMILESCCCCNC(C)(C)C(CCCC)CCOC1/C=C\C(CC(C)CC)C2CCCCC(C)(C1)C2
InChIInChI=1S/C32H61NO/c1-8-11-16-29(31(5,6)33-21-12-9-2)19-22-34-30-18-17-27(23-26(4)10-3)28-15-13-14-20-32(7,24-28)25-30/h17-18,26-30,33H,8-16,19-25H2,1-7H3/b18-17-
InChIKeyLQHWDSJNNCIXND-ZCXUNETKSA-N
XLogP9.34
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.85
LogP ≤ 59.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-butyl-2-methyl-3-[2-[[(4Z)-1-methyl-6-(2-methylbutyl)-3-bicyclo[5.4.1]dodec-4-enyl]oxy]ethyl]heptan-2-amine?
The IUPAC name of N-butyl-2-methyl-3-[2-[[(4Z)-1-methyl-6-(2-methylbutyl)-3-bicyclo[5.4.1]dodec-4-enyl]oxy]ethyl]heptan-2-amine (CID 135143462) is N-butyl-2-methyl-3-[2-[[(4Z)-1-methyl-6-(2-methylbutyl)-3-bicyclo[5.4.1]dodec-4-enyl]oxy]ethyl]heptan-2-amine.
What is the SMILES notation for N-butyl-2-methyl-3-[2-[[(4Z)-1-methyl-6-(2-methylbutyl)-3-bicyclo[5.4.1]dodec-4-enyl]oxy]ethyl]heptan-2-amine?
The canonical SMILES for N-butyl-2-methyl-3-[2-[[(4Z)-1-methyl-6-(2-methylbutyl)-3-bicyclo[5.4.1]dodec-4-enyl]oxy]ethyl]heptan-2-amine is CCCCNC(C)(C)C(CCCC)CCOC1/C=C\C(CC(C)CC)C2CCCCC(C)(C1)C2.
What is the InChIKey of N-butyl-2-methyl-3-[2-[[(4Z)-1-methyl-6-(2-methylbutyl)-3-bicyclo[5.4.1]dodec-4-enyl]oxy]ethyl]heptan-2-amine?
The InChIKey is LQHWDSJNNCIXND-ZCXUNETKSA-N. The full InChI is InChI=1S/C32H61NO/c1-8-11-16-29(31(5,6)33-21-12-9-2)19-22-34-30-18-17-27(23-26(4)10-3)28-15-13-14-20-32(7,24-28)25-30/h17-18,26-30,33H,8-16,19-25H2,1-7H3/b18-17-.
What are the key properties of N-butyl-2-methyl-3-[2-[[(4Z)-1-methyl-6-(2-methylbutyl)-3-bicyclo[5.4.1]dodec-4-enyl]oxy]ethyl]heptan-2-amine?
N-butyl-2-methyl-3-[2-[[(4Z)-1-methyl-6-(2-methylbutyl)-3-bicyclo[5.4.1]dodec-4-enyl]oxy]ethyl]heptan-2-amine has a molecular weight of 475.85 g/mol, XLogP of 9.34, 15 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-methyl-3-[2-[[(4Z)-1-methyl-6-(2-methylbutyl)-3-bicyclo[5.4.1]dodec-4-enyl]oxy]ethyl]heptan-2-amine is sourced from PubChem (CID 135143462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).