2-[4-[2-[(cyclopropylamino)methyl]-2-ethylbutyl]-1,4-diazepan-1-yl]ethanol

C17H35N3O — CID 107226446

IUPAC2-[4-[2-[(cyclopropylamino)methyl]-2-ethylbutyl]-1,4-diazepan-1-yl]ethanol
SMILESCCC(CC)(CNC1CC1)CN1CCCN(CCO)CC1
InChIInChI=1S/C17H35N3O/c1-3-17(4-2,14-18-16-6-7-16)15-20-9-5-8-19(10-11-20)12-13-21/h16,18,21H,3-15H2,1-2H3
InChIKeyJVOTYNMRYDCNLI-UHFFFAOYSA-N
MW297.49 g/mol
LogP1.54
Rot. Bonds9

About 2-[4-[2-[(cyclopropylamino)methyl]-2-ethylbutyl]-1,4-diazepan-1-yl]ethanol

2-[4-[2-[(cyclopropylamino)methyl]-2-ethylbutyl]-1,4-diazepan-1-yl]ethanol (PubChem CID 107226446) has the molecular formula C17H35N3O and a molecular weight of 297.49 g/mol. Its IUPAC name is 2-[4-[2-[(cyclopropylamino)methyl]-2-ethylbutyl]-1,4-diazepan-1-yl]ethanol.

Molecular Properties

Compound Name2-[4-[2-[(cyclopropylamino)methyl]-2-ethylbutyl]-1,4-diazepan-1-yl]ethanol
PubChem CID107226446
Molecular FormulaC17H35N3O
Molecular Weight297.49 g/mol
Exact Mass297.28
IUPAC Name2-[4-[2-[(cyclopropylamino)methyl]-2-ethylbutyl]-1,4-diazepan-1-yl]ethanol
SMILESCCC(CC)(CNC1CC1)CN1CCCN(CCO)CC1
InChIInChI=1S/C17H35N3O/c1-3-17(4-2,14-18-16-6-7-16)15-20-9-5-8-19(10-11-20)12-13-21/h16,18,21H,3-15H2,1-2H3
InChIKeyJVOTYNMRYDCNLI-UHFFFAOYSA-N
XLogP1.54
TPSA38.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.49
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[(cyclopropylamino)methyl]-2-ethylbutyl]-1,4-diazepan-1-yl]ethanol?
The IUPAC name of 2-[4-[2-[(cyclopropylamino)methyl]-2-ethylbutyl]-1,4-diazepan-1-yl]ethanol (CID 107226446) is 2-[4-[2-[(cyclopropylamino)methyl]-2-ethylbutyl]-1,4-diazepan-1-yl]ethanol.
What is the SMILES notation for 2-[4-[2-[(cyclopropylamino)methyl]-2-ethylbutyl]-1,4-diazepan-1-yl]ethanol?
The canonical SMILES for 2-[4-[2-[(cyclopropylamino)methyl]-2-ethylbutyl]-1,4-diazepan-1-yl]ethanol is CCC(CC)(CNC1CC1)CN1CCCN(CCO)CC1.
What is the InChIKey of 2-[4-[2-[(cyclopropylamino)methyl]-2-ethylbutyl]-1,4-diazepan-1-yl]ethanol?
The InChIKey is JVOTYNMRYDCNLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H35N3O/c1-3-17(4-2,14-18-16-6-7-16)15-20-9-5-8-19(10-11-20)12-13-21/h16,18,21H,3-15H2,1-2H3.
What are the key properties of 2-[4-[2-[(cyclopropylamino)methyl]-2-ethylbutyl]-1,4-diazepan-1-yl]ethanol?
2-[4-[2-[(cyclopropylamino)methyl]-2-ethylbutyl]-1,4-diazepan-1-yl]ethanol has a molecular weight of 297.49 g/mol, XLogP of 1.54, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[(cyclopropylamino)methyl]-2-ethylbutyl]-1,4-diazepan-1-yl]ethanol is sourced from PubChem (CID 107226446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).