[1-[3-(ethylamino)-2,2-dimethylbutyl]azepan-2-yl]methanol

C15H32N2O — CID 116638097

IUPAC[1-[3-(ethylamino)-2,2-dimethylbutyl]azepan-2-yl]methanol
SMILESCCNC(C)C(C)(C)CN1CCCCCC1CO
InChIInChI=1S/C15H32N2O/c1-5-16-13(2)15(3,4)12-17-10-8-6-7-9-14(17)11-18/h13-14,16,18H,5-12H2,1-4H3
InChIKeyHHFWHUWXEKZQSN-UHFFFAOYSA-N
MW256.43 g/mol
LogP2.25
Rot. Bonds6

About [1-[3-(ethylamino)-2,2-dimethylbutyl]azepan-2-yl]methanol

[1-[3-(ethylamino)-2,2-dimethylbutyl]azepan-2-yl]methanol (PubChem CID 116638097) has the molecular formula C15H32N2O and a molecular weight of 256.43 g/mol. Its IUPAC name is [1-[3-(ethylamino)-2,2-dimethylbutyl]azepan-2-yl]methanol.

Molecular Properties

Compound Name[1-[3-(ethylamino)-2,2-dimethylbutyl]azepan-2-yl]methanol
PubChem CID116638097
Molecular FormulaC15H32N2O
Molecular Weight256.43 g/mol
Exact Mass256.25
IUPAC Name[1-[3-(ethylamino)-2,2-dimethylbutyl]azepan-2-yl]methanol
SMILESCCNC(C)C(C)(C)CN1CCCCCC1CO
InChIInChI=1S/C15H32N2O/c1-5-16-13(2)15(3,4)12-17-10-8-6-7-9-14(17)11-18/h13-14,16,18H,5-12H2,1-4H3
InChIKeyHHFWHUWXEKZQSN-UHFFFAOYSA-N
XLogP2.25
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.43
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [1-[3-(ethylamino)-2,2-dimethylbutyl]azepan-2-yl]methanol?
The IUPAC name of [1-[3-(ethylamino)-2,2-dimethylbutyl]azepan-2-yl]methanol (CID 116638097) is [1-[3-(ethylamino)-2,2-dimethylbutyl]azepan-2-yl]methanol.
What is the SMILES notation for [1-[3-(ethylamino)-2,2-dimethylbutyl]azepan-2-yl]methanol?
The canonical SMILES for [1-[3-(ethylamino)-2,2-dimethylbutyl]azepan-2-yl]methanol is CCNC(C)C(C)(C)CN1CCCCCC1CO.
What is the InChIKey of [1-[3-(ethylamino)-2,2-dimethylbutyl]azepan-2-yl]methanol?
The InChIKey is HHFWHUWXEKZQSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H32N2O/c1-5-16-13(2)15(3,4)12-17-10-8-6-7-9-14(17)11-18/h13-14,16,18H,5-12H2,1-4H3.
What are the key properties of [1-[3-(ethylamino)-2,2-dimethylbutyl]azepan-2-yl]methanol?
[1-[3-(ethylamino)-2,2-dimethylbutyl]azepan-2-yl]methanol has a molecular weight of 256.43 g/mol, XLogP of 2.25, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-(ethylamino)-2,2-dimethylbutyl]azepan-2-yl]methanol is sourced from PubChem (CID 116638097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).