(2S)-4-[(10S)-3,4-dimethyl-1,3-diazabicyclo[8.1.0]undecan-8-yl]butan-2-amine

C15H31N3 — CID 166650545

IUPAC(2S)-4-[(10S)-3,4-dimethyl-1,3-diazabicyclo[8.1.0]undecan-8-yl]butan-2-amine
SMILESCC1CCCC(CC[C@H](C)N)C[C@H]2CN2CN1C
InChIInChI=1S/C15H31N3/c1-12(16)7-8-14-6-4-5-13(2)17(3)11-18-10-15(18)9-14/h12-15H,4-11,16H2,1-3H3/t12-,13?,14?,15-,18?/m0/s1
InChIKeyDXYQCDYWBYTIEI-WWUZRQTISA-N
MW253.43 g/mol
LogP2.27
Rot. Bonds3

About (2S)-4-[(10S)-3,4-dimethyl-1,3-diazabicyclo[8.1.0]undecan-8-yl]butan-2-amine

(2S)-4-[(10S)-3,4-dimethyl-1,3-diazabicyclo[8.1.0]undecan-8-yl]butan-2-amine (PubChem CID 166650545) has the molecular formula C15H31N3 and a molecular weight of 253.43 g/mol. Its IUPAC name is (2S)-4-[(10S)-3,4-dimethyl-1,3-diazabicyclo[8.1.0]undecan-8-yl]butan-2-amine.

Molecular Properties

Compound Name(2S)-4-[(10S)-3,4-dimethyl-1,3-diazabicyclo[8.1.0]undecan-8-yl]butan-2-amine
PubChem CID166650545
Molecular FormulaC15H31N3
Molecular Weight253.43 g/mol
Exact Mass253.25
IUPAC Name(2S)-4-[(10S)-3,4-dimethyl-1,3-diazabicyclo[8.1.0]undecan-8-yl]butan-2-amine
SMILESCC1CCCC(CC[C@H](C)N)C[C@H]2CN2CN1C
InChIInChI=1S/C15H31N3/c1-12(16)7-8-14-6-4-5-13(2)17(3)11-18-10-15(18)9-14/h12-15H,4-11,16H2,1-3H3/t12-,13?,14?,15-,18?/m0/s1
InChIKeyDXYQCDYWBYTIEI-WWUZRQTISA-N
XLogP2.27
TPSA32.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.43
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (2S)-4-[(10S)-3,4-dimethyl-1,3-diazabicyclo[8.1.0]undecan-8-yl]butan-2-amine 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 (2S)-4-[(10S)-3,4-dimethyl-1,3-diazabicyclo[8.1.0]undecan-8-yl]butan-2-amine?
The IUPAC name of (2S)-4-[(10S)-3,4-dimethyl-1,3-diazabicyclo[8.1.0]undecan-8-yl]butan-2-amine (CID 166650545) is (2S)-4-[(10S)-3,4-dimethyl-1,3-diazabicyclo[8.1.0]undecan-8-yl]butan-2-amine.
What is the SMILES notation for (2S)-4-[(10S)-3,4-dimethyl-1,3-diazabicyclo[8.1.0]undecan-8-yl]butan-2-amine?
The canonical SMILES for (2S)-4-[(10S)-3,4-dimethyl-1,3-diazabicyclo[8.1.0]undecan-8-yl]butan-2-amine is CC1CCCC(CC[C@H](C)N)C[C@H]2CN2CN1C.
What is the InChIKey of (2S)-4-[(10S)-3,4-dimethyl-1,3-diazabicyclo[8.1.0]undecan-8-yl]butan-2-amine?
The InChIKey is DXYQCDYWBYTIEI-WWUZRQTISA-N. The full InChI is InChI=1S/C15H31N3/c1-12(16)7-8-14-6-4-5-13(2)17(3)11-18-10-15(18)9-14/h12-15H,4-11,16H2,1-3H3/t12-,13?,14?,15-,18?/m0/s1.
What are the key properties of (2S)-4-[(10S)-3,4-dimethyl-1,3-diazabicyclo[8.1.0]undecan-8-yl]butan-2-amine?
(2S)-4-[(10S)-3,4-dimethyl-1,3-diazabicyclo[8.1.0]undecan-8-yl]butan-2-amine has a molecular weight of 253.43 g/mol, XLogP of 2.27, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[(10S)-3,4-dimethyl-1,3-diazabicyclo[8.1.0]undecan-8-yl]butan-2-amine is sourced from PubChem (CID 166650545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).