4-(3,3-dimethylbutyl)-1-propan-2-ylazepan-4-ol

C15H31NO — CID 65154256

IUPAC4-(3,3-dimethylbutyl)-1-propan-2-ylazepan-4-ol
SMILESCC(C)N1CCCC(O)(CCC(C)(C)C)CC1
InChIInChI=1S/C15H31NO/c1-13(2)16-11-6-7-15(17,10-12-16)9-8-14(3,4)5/h13,17H,6-12H2,1-5H3
InChIKeyQWGGQLUGZBYWNX-UHFFFAOYSA-N
MW241.42 g/mol
LogP3.44
Rot. Bonds3

About 4-(3,3-dimethylbutyl)-1-propan-2-ylazepan-4-ol

4-(3,3-dimethylbutyl)-1-propan-2-ylazepan-4-ol (PubChem CID 65154256) has the molecular formula C15H31NO and a molecular weight of 241.42 g/mol. Its IUPAC name is 4-(3,3-dimethylbutyl)-1-propan-2-ylazepan-4-ol.

Molecular Properties

Compound Name4-(3,3-dimethylbutyl)-1-propan-2-ylazepan-4-ol
PubChem CID65154256
Molecular FormulaC15H31NO
Molecular Weight241.42 g/mol
Exact Mass241.24
IUPAC Name4-(3,3-dimethylbutyl)-1-propan-2-ylazepan-4-ol
SMILESCC(C)N1CCCC(O)(CCC(C)(C)C)CC1
InChIInChI=1S/C15H31NO/c1-13(2)16-11-6-7-15(17,10-12-16)9-8-14(3,4)5/h13,17H,6-12H2,1-5H3
InChIKeyQWGGQLUGZBYWNX-UHFFFAOYSA-N
XLogP3.44
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.42
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(3,3-dimethylbutyl)-1-propan-2-ylazepan-4-ol?
The IUPAC name of 4-(3,3-dimethylbutyl)-1-propan-2-ylazepan-4-ol (CID 65154256) is 4-(3,3-dimethylbutyl)-1-propan-2-ylazepan-4-ol.
What is the SMILES notation for 4-(3,3-dimethylbutyl)-1-propan-2-ylazepan-4-ol?
The canonical SMILES for 4-(3,3-dimethylbutyl)-1-propan-2-ylazepan-4-ol is CC(C)N1CCCC(O)(CCC(C)(C)C)CC1.
What is the InChIKey of 4-(3,3-dimethylbutyl)-1-propan-2-ylazepan-4-ol?
The InChIKey is QWGGQLUGZBYWNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H31NO/c1-13(2)16-11-6-7-15(17,10-12-16)9-8-14(3,4)5/h13,17H,6-12H2,1-5H3.
What are the key properties of 4-(3,3-dimethylbutyl)-1-propan-2-ylazepan-4-ol?
4-(3,3-dimethylbutyl)-1-propan-2-ylazepan-4-ol has a molecular weight of 241.42 g/mol, XLogP of 3.44, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,3-dimethylbutyl)-1-propan-2-ylazepan-4-ol is sourced from PubChem (CID 65154256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).