2-(1,4-diazepan-1-yl)-2-ethyl-4-methylhexan-1-ol

C14H30N2O — CID 61048635

IUPAC2-(1,4-diazepan-1-yl)-2-ethyl-4-methylhexan-1-ol
SMILESCCC(C)CC(CC)(CO)N1CCCNCC1
InChIInChI=1S/C14H30N2O/c1-4-13(3)11-14(5-2,12-17)16-9-6-7-15-8-10-16/h13,15,17H,4-12H2,1-3H3
InChIKeyBWGJOGXGWTZFAV-UHFFFAOYSA-N
MW242.41 g/mol
LogP1.86
Rot. Bonds6

About 2-(1,4-diazepan-1-yl)-2-ethyl-4-methylhexan-1-ol

2-(1,4-diazepan-1-yl)-2-ethyl-4-methylhexan-1-ol (PubChem CID 61048635) has the molecular formula C14H30N2O and a molecular weight of 242.41 g/mol. Its IUPAC name is 2-(1,4-diazepan-1-yl)-2-ethyl-4-methylhexan-1-ol.

Molecular Properties

Compound Name2-(1,4-diazepan-1-yl)-2-ethyl-4-methylhexan-1-ol
PubChem CID61048635
Molecular FormulaC14H30N2O
Molecular Weight242.41 g/mol
Exact Mass242.24
IUPAC Name2-(1,4-diazepan-1-yl)-2-ethyl-4-methylhexan-1-ol
SMILESCCC(C)CC(CC)(CO)N1CCCNCC1
InChIInChI=1S/C14H30N2O/c1-4-13(3)11-14(5-2,12-17)16-9-6-7-15-8-10-16/h13,15,17H,4-12H2,1-3H3
InChIKeyBWGJOGXGWTZFAV-UHFFFAOYSA-N
XLogP1.86
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.41
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(1,4-diazepan-1-yl)-2-ethyl-4-methylhexan-1-ol?
The IUPAC name of 2-(1,4-diazepan-1-yl)-2-ethyl-4-methylhexan-1-ol (CID 61048635) is 2-(1,4-diazepan-1-yl)-2-ethyl-4-methylhexan-1-ol.
What is the SMILES notation for 2-(1,4-diazepan-1-yl)-2-ethyl-4-methylhexan-1-ol?
The canonical SMILES for 2-(1,4-diazepan-1-yl)-2-ethyl-4-methylhexan-1-ol is CCC(C)CC(CC)(CO)N1CCCNCC1.
What is the InChIKey of 2-(1,4-diazepan-1-yl)-2-ethyl-4-methylhexan-1-ol?
The InChIKey is BWGJOGXGWTZFAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H30N2O/c1-4-13(3)11-14(5-2,12-17)16-9-6-7-15-8-10-16/h13,15,17H,4-12H2,1-3H3.
What are the key properties of 2-(1,4-diazepan-1-yl)-2-ethyl-4-methylhexan-1-ol?
2-(1,4-diazepan-1-yl)-2-ethyl-4-methylhexan-1-ol has a molecular weight of 242.41 g/mol, XLogP of 1.86, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-diazepan-1-yl)-2-ethyl-4-methylhexan-1-ol is sourced from PubChem (CID 61048635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).