5-tert-butyl-1,3-dimethyl-6-propan-2-ylazepan-3-ol

C15H31NO — CID 142267266

IUPAC5-tert-butyl-1,3-dimethyl-6-propan-2-ylazepan-3-ol
SMILESCC(C)C1CN(C)CC(C)(O)CC1C(C)(C)C
InChIInChI=1S/C15H31NO/c1-11(2)12-9-16(7)10-15(6,17)8-13(12)14(3,4)5/h11-13,17H,8-10H2,1-7H3
InChIKeyHBERQICFDBQLBY-UHFFFAOYSA-N
MW241.42 g/mol
LogP3.01
Rot. Bonds1

About 5-tert-butyl-1,3-dimethyl-6-propan-2-ylazepan-3-ol

5-tert-butyl-1,3-dimethyl-6-propan-2-ylazepan-3-ol (PubChem CID 142267266) has the molecular formula C15H31NO and a molecular weight of 241.42 g/mol. Its IUPAC name is 5-tert-butyl-1,3-dimethyl-6-propan-2-ylazepan-3-ol.

Molecular Properties

Compound Name5-tert-butyl-1,3-dimethyl-6-propan-2-ylazepan-3-ol
PubChem CID142267266
Molecular FormulaC15H31NO
Molecular Weight241.42 g/mol
Exact Mass241.24
IUPAC Name5-tert-butyl-1,3-dimethyl-6-propan-2-ylazepan-3-ol
SMILESCC(C)C1CN(C)CC(C)(O)CC1C(C)(C)C
InChIInChI=1S/C15H31NO/c1-11(2)12-9-16(7)10-15(6,17)8-13(12)14(3,4)5/h11-13,17H,8-10H2,1-7H3
InChIKeyHBERQICFDBQLBY-UHFFFAOYSA-N
XLogP3.01
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.42
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-1,3-dimethyl-6-propan-2-ylazepan-3-ol?
The IUPAC name of 5-tert-butyl-1,3-dimethyl-6-propan-2-ylazepan-3-ol (CID 142267266) is 5-tert-butyl-1,3-dimethyl-6-propan-2-ylazepan-3-ol.
What is the SMILES notation for 5-tert-butyl-1,3-dimethyl-6-propan-2-ylazepan-3-ol?
The canonical SMILES for 5-tert-butyl-1,3-dimethyl-6-propan-2-ylazepan-3-ol is CC(C)C1CN(C)CC(C)(O)CC1C(C)(C)C.
What is the InChIKey of 5-tert-butyl-1,3-dimethyl-6-propan-2-ylazepan-3-ol?
The InChIKey is HBERQICFDBQLBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H31NO/c1-11(2)12-9-16(7)10-15(6,17)8-13(12)14(3,4)5/h11-13,17H,8-10H2,1-7H3.
What are the key properties of 5-tert-butyl-1,3-dimethyl-6-propan-2-ylazepan-3-ol?
5-tert-butyl-1,3-dimethyl-6-propan-2-ylazepan-3-ol has a molecular weight of 241.42 g/mol, XLogP of 3.01, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-1,3-dimethyl-6-propan-2-ylazepan-3-ol is sourced from PubChem (CID 142267266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).