4-[3-amino-8,10-dimethyl-2-(methylamino)dodec-6-enyl]phenol

C21H36N2O — CID 139585970

IUPAC4-[3-amino-8,10-dimethyl-2-(methylamino)dodec-6-enyl]phenol
SMILESCCC(C)CC(C)C=CCCC(N)C(Cc1ccc(O)cc1)NC
InChIInChI=1S/C21H36N2O/c1-5-16(2)14-17(3)8-6-7-9-20(22)21(23-4)15-18-10-12-19(24)13-11-18/h6,8,10-13,16-17,20-21,23-24H,5,7,9,14-15,22H2,1-4H3
InChIKeyIBEFHERIICGKCU-UHFFFAOYSA-N
MW332.53 g/mol
LogP4.26
Rot. Bonds11

About 4-[3-amino-8,10-dimethyl-2-(methylamino)dodec-6-enyl]phenol

4-[3-amino-8,10-dimethyl-2-(methylamino)dodec-6-enyl]phenol (PubChem CID 139585970) has the molecular formula C21H36N2O and a molecular weight of 332.53 g/mol. Its IUPAC name is 4-[3-amino-8,10-dimethyl-2-(methylamino)dodec-6-enyl]phenol.

Molecular Properties

Compound Name4-[3-amino-8,10-dimethyl-2-(methylamino)dodec-6-enyl]phenol
PubChem CID139585970
Molecular FormulaC21H36N2O
Molecular Weight332.53 g/mol
Exact Mass332.28
IUPAC Name4-[3-amino-8,10-dimethyl-2-(methylamino)dodec-6-enyl]phenol
SMILESCCC(C)CC(C)C=CCCC(N)C(Cc1ccc(O)cc1)NC
InChIInChI=1S/C21H36N2O/c1-5-16(2)14-17(3)8-6-7-9-20(22)21(23-4)15-18-10-12-19(24)13-11-18/h6,8,10-13,16-17,20-21,23-24H,5,7,9,14-15,22H2,1-4H3
InChIKeyIBEFHERIICGKCU-UHFFFAOYSA-N
XLogP4.26
TPSA58.28 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.53
LogP ≤ 54.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-amino-8,10-dimethyl-2-(methylamino)dodec-6-enyl]phenol?
The IUPAC name of 4-[3-amino-8,10-dimethyl-2-(methylamino)dodec-6-enyl]phenol (CID 139585970) is 4-[3-amino-8,10-dimethyl-2-(methylamino)dodec-6-enyl]phenol.
What is the SMILES notation for 4-[3-amino-8,10-dimethyl-2-(methylamino)dodec-6-enyl]phenol?
The canonical SMILES for 4-[3-amino-8,10-dimethyl-2-(methylamino)dodec-6-enyl]phenol is CCC(C)CC(C)C=CCCC(N)C(Cc1ccc(O)cc1)NC.
What is the InChIKey of 4-[3-amino-8,10-dimethyl-2-(methylamino)dodec-6-enyl]phenol?
The InChIKey is IBEFHERIICGKCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N2O/c1-5-16(2)14-17(3)8-6-7-9-20(22)21(23-4)15-18-10-12-19(24)13-11-18/h6,8,10-13,16-17,20-21,23-24H,5,7,9,14-15,22H2,1-4H3.
What are the key properties of 4-[3-amino-8,10-dimethyl-2-(methylamino)dodec-6-enyl]phenol?
4-[3-amino-8,10-dimethyl-2-(methylamino)dodec-6-enyl]phenol has a molecular weight of 332.53 g/mol, XLogP of 4.26, 11 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-amino-8,10-dimethyl-2-(methylamino)dodec-6-enyl]phenol is sourced from PubChem (CID 139585970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).