2-[[3-amino-2-[[8-(methylamino)-3,8-diazabicyclo[3.2.1]octan-3-yl]methyl]prop-2-enylidene]amino]ethanol

C13H25N5O — CID 174138885

IUPAC2-[[3-amino-2-[[8-(methylamino)-3,8-diazabicyclo[3.2.1]octan-3-yl]methyl]prop-2-enylidene]amino]ethanol
SMILESCNN1C2CCC1CN(CC(=CN)/C=N/CCO)C2
InChIInChI=1S/C13H25N5O/c1-15-18-12-2-3-13(18)10-17(9-12)8-11(6-14)7-16-4-5-19/h6-7,12-13,15,19H,2-5,8-10,14H2,1H3/b11-6?,16-7+
InChIKeyAFODSFIHIKECDK-DYGNWFAWSA-N
MW267.38 g/mol
LogP-0.82
Rot. Bonds6

About 2-[[3-amino-2-[[8-(methylamino)-3,8-diazabicyclo[3.2.1]octan-3-yl]methyl]prop-2-enylidene]amino]ethanol

2-[[3-amino-2-[[8-(methylamino)-3,8-diazabicyclo[3.2.1]octan-3-yl]methyl]prop-2-enylidene]amino]ethanol (PubChem CID 174138885) has the molecular formula C13H25N5O and a molecular weight of 267.38 g/mol. Its IUPAC name is 2-[[3-amino-2-[[8-(methylamino)-3,8-diazabicyclo[3.2.1]octan-3-yl]methyl]prop-2-enylidene]amino]ethanol.

Molecular Properties

Compound Name2-[[3-amino-2-[[8-(methylamino)-3,8-diazabicyclo[3.2.1]octan-3-yl]methyl]prop-2-enylidene]amino]ethanol
PubChem CID174138885
Molecular FormulaC13H25N5O
Molecular Weight267.38 g/mol
Exact Mass267.21
IUPAC Name2-[[3-amino-2-[[8-(methylamino)-3,8-diazabicyclo[3.2.1]octan-3-yl]methyl]prop-2-enylidene]amino]ethanol
SMILESCNN1C2CCC1CN(CC(=CN)/C=N/CCO)C2
InChIInChI=1S/C13H25N5O/c1-15-18-12-2-3-13(18)10-17(9-12)8-11(6-14)7-16-4-5-19/h6-7,12-13,15,19H,2-5,8-10,14H2,1H3/b11-6?,16-7+
InChIKeyAFODSFIHIKECDK-DYGNWFAWSA-N
XLogP-0.82
TPSA77.12 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.38
LogP ≤ 5-0.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 2-[[3-amino-2-[[8-(methylamino)-3,8-diazabicyclo[3.2.1]octan-3-yl]methyl]prop-2-enylidene]amino]ethanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[3-amino-2-[[8-(methylamino)-3,8-diazabicyclo[3.2.1]octan-3-yl]methyl]prop-2-enylidene]amino]ethanol?
The IUPAC name of 2-[[3-amino-2-[[8-(methylamino)-3,8-diazabicyclo[3.2.1]octan-3-yl]methyl]prop-2-enylidene]amino]ethanol (CID 174138885) is 2-[[3-amino-2-[[8-(methylamino)-3,8-diazabicyclo[3.2.1]octan-3-yl]methyl]prop-2-enylidene]amino]ethanol.
What is the SMILES notation for 2-[[3-amino-2-[[8-(methylamino)-3,8-diazabicyclo[3.2.1]octan-3-yl]methyl]prop-2-enylidene]amino]ethanol?
The canonical SMILES for 2-[[3-amino-2-[[8-(methylamino)-3,8-diazabicyclo[3.2.1]octan-3-yl]methyl]prop-2-enylidene]amino]ethanol is CNN1C2CCC1CN(CC(=CN)/C=N/CCO)C2.
What is the InChIKey of 2-[[3-amino-2-[[8-(methylamino)-3,8-diazabicyclo[3.2.1]octan-3-yl]methyl]prop-2-enylidene]amino]ethanol?
The InChIKey is AFODSFIHIKECDK-DYGNWFAWSA-N. The full InChI is InChI=1S/C13H25N5O/c1-15-18-12-2-3-13(18)10-17(9-12)8-11(6-14)7-16-4-5-19/h6-7,12-13,15,19H,2-5,8-10,14H2,1H3/b11-6?,16-7+.
What are the key properties of 2-[[3-amino-2-[[8-(methylamino)-3,8-diazabicyclo[3.2.1]octan-3-yl]methyl]prop-2-enylidene]amino]ethanol?
2-[[3-amino-2-[[8-(methylamino)-3,8-diazabicyclo[3.2.1]octan-3-yl]methyl]prop-2-enylidene]amino]ethanol has a molecular weight of 267.38 g/mol, XLogP of -0.82, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-amino-2-[[8-(methylamino)-3,8-diazabicyclo[3.2.1]octan-3-yl]methyl]prop-2-enylidene]amino]ethanol is sourced from PubChem (CID 174138885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).