3-methyl-3-(6,6,7-trimethyl-1,4-diazepan-1-yl)butan-1-ol

C13H28N2O — CID 134244111

IUPAC3-methyl-3-(6,6,7-trimethyl-1,4-diazepan-1-yl)butan-1-ol
SMILESCC1N(C(C)(C)CCO)CCNCC1(C)C
InChIInChI=1S/C13H28N2O/c1-11-12(2,3)10-14-7-8-15(11)13(4,5)6-9-16/h11,14,16H,6-10H2,1-5H3
InChIKeyWCGSIWXTSGTUTQ-UHFFFAOYSA-N
MW228.38 g/mol
LogP1.47
Rot. Bonds3

About 3-methyl-3-(6,6,7-trimethyl-1,4-diazepan-1-yl)butan-1-ol

3-methyl-3-(6,6,7-trimethyl-1,4-diazepan-1-yl)butan-1-ol (PubChem CID 134244111) has the molecular formula C13H28N2O and a molecular weight of 228.38 g/mol. Its IUPAC name is 3-methyl-3-(6,6,7-trimethyl-1,4-diazepan-1-yl)butan-1-ol.

Molecular Properties

Compound Name3-methyl-3-(6,6,7-trimethyl-1,4-diazepan-1-yl)butan-1-ol
PubChem CID134244111
Molecular FormulaC13H28N2O
Molecular Weight228.38 g/mol
Exact Mass228.22
IUPAC Name3-methyl-3-(6,6,7-trimethyl-1,4-diazepan-1-yl)butan-1-ol
SMILESCC1N(C(C)(C)CCO)CCNCC1(C)C
InChIInChI=1S/C13H28N2O/c1-11-12(2,3)10-14-7-8-15(11)13(4,5)6-9-16/h11,14,16H,6-10H2,1-5H3
InChIKeyWCGSIWXTSGTUTQ-UHFFFAOYSA-N
XLogP1.47
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.38
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-3-(6,6,7-trimethyl-1,4-diazepan-1-yl)butan-1-ol?
The IUPAC name of 3-methyl-3-(6,6,7-trimethyl-1,4-diazepan-1-yl)butan-1-ol (CID 134244111) is 3-methyl-3-(6,6,7-trimethyl-1,4-diazepan-1-yl)butan-1-ol.
What is the SMILES notation for 3-methyl-3-(6,6,7-trimethyl-1,4-diazepan-1-yl)butan-1-ol?
The canonical SMILES for 3-methyl-3-(6,6,7-trimethyl-1,4-diazepan-1-yl)butan-1-ol is CC1N(C(C)(C)CCO)CCNCC1(C)C.
What is the InChIKey of 3-methyl-3-(6,6,7-trimethyl-1,4-diazepan-1-yl)butan-1-ol?
The InChIKey is WCGSIWXTSGTUTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28N2O/c1-11-12(2,3)10-14-7-8-15(11)13(4,5)6-9-16/h11,14,16H,6-10H2,1-5H3.
What are the key properties of 3-methyl-3-(6,6,7-trimethyl-1,4-diazepan-1-yl)butan-1-ol?
3-methyl-3-(6,6,7-trimethyl-1,4-diazepan-1-yl)butan-1-ol has a molecular weight of 228.38 g/mol, XLogP of 1.47, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3-(6,6,7-trimethyl-1,4-diazepan-1-yl)butan-1-ol is sourced from PubChem (CID 134244111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).