4,4,6,6-tetramethyl-2-[propyl(2,4,4-trimethylhexan-2-yl)amino]cycloheptan-1-ol

C23H47NO — CID 170206113

IUPAC4,4,6,6-tetramethyl-2-[propyl(2,4,4-trimethylhexan-2-yl)amino]cycloheptan-1-ol
SMILESCCCN(C1CC(C)(C)CC(C)(C)CC1O)C(C)(C)CC(C)(C)CC
InChIInChI=1S/C23H47NO/c1-11-13-24(23(9,10)17-20(3,4)12-2)18-14-21(5,6)16-22(7,8)15-19(18)25/h18-19,25H,11-17H2,1-10H3
InChIKeyZZJNCGLQFDNWAG-UHFFFAOYSA-N
MW353.64 g/mol
LogP6.27
Rot. Bonds7

About 4,4,6,6-tetramethyl-2-[propyl(2,4,4-trimethylhexan-2-yl)amino]cycloheptan-1-ol

4,4,6,6-tetramethyl-2-[propyl(2,4,4-trimethylhexan-2-yl)amino]cycloheptan-1-ol (PubChem CID 170206113) has the molecular formula C23H47NO and a molecular weight of 353.64 g/mol. Its IUPAC name is 4,4,6,6-tetramethyl-2-[propyl(2,4,4-trimethylhexan-2-yl)amino]cycloheptan-1-ol.

Molecular Properties

Compound Name4,4,6,6-tetramethyl-2-[propyl(2,4,4-trimethylhexan-2-yl)amino]cycloheptan-1-ol
PubChem CID170206113
Molecular FormulaC23H47NO
Molecular Weight353.64 g/mol
Exact Mass353.37
IUPAC Name4,4,6,6-tetramethyl-2-[propyl(2,4,4-trimethylhexan-2-yl)amino]cycloheptan-1-ol
SMILESCCCN(C1CC(C)(C)CC(C)(C)CC1O)C(C)(C)CC(C)(C)CC
InChIInChI=1S/C23H47NO/c1-11-13-24(23(9,10)17-20(3,4)12-2)18-14-21(5,6)16-22(7,8)15-19(18)25/h18-19,25H,11-17H2,1-10H3
InChIKeyZZJNCGLQFDNWAG-UHFFFAOYSA-N
XLogP6.27
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.64
LogP ≤ 56.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4,4,6,6-tetramethyl-2-[propyl(2,4,4-trimethylhexan-2-yl)amino]cycloheptan-1-ol?
The IUPAC name of 4,4,6,6-tetramethyl-2-[propyl(2,4,4-trimethylhexan-2-yl)amino]cycloheptan-1-ol (CID 170206113) is 4,4,6,6-tetramethyl-2-[propyl(2,4,4-trimethylhexan-2-yl)amino]cycloheptan-1-ol.
What is the SMILES notation for 4,4,6,6-tetramethyl-2-[propyl(2,4,4-trimethylhexan-2-yl)amino]cycloheptan-1-ol?
The canonical SMILES for 4,4,6,6-tetramethyl-2-[propyl(2,4,4-trimethylhexan-2-yl)amino]cycloheptan-1-ol is CCCN(C1CC(C)(C)CC(C)(C)CC1O)C(C)(C)CC(C)(C)CC.
What is the InChIKey of 4,4,6,6-tetramethyl-2-[propyl(2,4,4-trimethylhexan-2-yl)amino]cycloheptan-1-ol?
The InChIKey is ZZJNCGLQFDNWAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H47NO/c1-11-13-24(23(9,10)17-20(3,4)12-2)18-14-21(5,6)16-22(7,8)15-19(18)25/h18-19,25H,11-17H2,1-10H3.
What are the key properties of 4,4,6,6-tetramethyl-2-[propyl(2,4,4-trimethylhexan-2-yl)amino]cycloheptan-1-ol?
4,4,6,6-tetramethyl-2-[propyl(2,4,4-trimethylhexan-2-yl)amino]cycloheptan-1-ol has a molecular weight of 353.64 g/mol, XLogP of 6.27, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,6,6-tetramethyl-2-[propyl(2,4,4-trimethylhexan-2-yl)amino]cycloheptan-1-ol is sourced from PubChem (CID 170206113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).