(5aR,9aR)-2,4-dimethyl-5a,6,7,8,9,9a-hexahydro-1H-1,5-benzodiazepine

C11H18N2 — CID 102439079

IUPAC(5aR,9aR)-2,4-dimethyl-5a,6,7,8,9,9a-hexahydro-1H-1,5-benzodiazepine
SMILESCC1=CC(C)=N[C@@H]2CCCC[C@H]2N1
InChIInChI=1S/C11H18N2/c1-8-7-9(2)13-11-6-4-3-5-10(11)12-8/h7,10-12H,3-6H2,1-2H3/t10-,11-/m1/s1
InChIKeyWTAIWRFOCQYXSL-GHMZBOCLSA-N
MW178.28 g/mol
LogP2.27
Rot. Bonds

About (5aR,9aR)-2,4-dimethyl-5a,6,7,8,9,9a-hexahydro-1H-1,5-benzodiazepine

(5aR,9aR)-2,4-dimethyl-5a,6,7,8,9,9a-hexahydro-1H-1,5-benzodiazepine (PubChem CID 102439079) has the molecular formula C11H18N2 and a molecular weight of 178.28 g/mol. Its IUPAC name is (5aR,9aR)-2,4-dimethyl-5a,6,7,8,9,9a-hexahydro-1H-1,5-benzodiazepine.

Molecular Properties

Compound Name(5aR,9aR)-2,4-dimethyl-5a,6,7,8,9,9a-hexahydro-1H-1,5-benzodiazepine
PubChem CID102439079
Molecular FormulaC11H18N2
Molecular Weight178.28 g/mol
Exact Mass178.15
IUPAC Name(5aR,9aR)-2,4-dimethyl-5a,6,7,8,9,9a-hexahydro-1H-1,5-benzodiazepine
SMILESCC1=CC(C)=N[C@@H]2CCCC[C@H]2N1
InChIInChI=1S/C11H18N2/c1-8-7-9(2)13-11-6-4-3-5-10(11)12-8/h7,10-12H,3-6H2,1-2H3/t10-,11-/m1/s1
InChIKeyWTAIWRFOCQYXSL-GHMZBOCLSA-N
XLogP2.27
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.28
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (5aR,9aR)-2,4-dimethyl-5a,6,7,8,9,9a-hexahydro-1H-1,5-benzodiazepine with MolForge

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Related Compounds

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CID 23578229
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CID 162409410
(1R,6R,11R,17Z,20R)-16,18-dimethyl-2,5,12,15,19-pentazatricyclo[18.4.0.06,11]tetracosa-15,17-diene
CID 59529657
(1R,6R,11R,20R)-16,18-dimethyl-2,5,12,15,19-pentazatricyclo[18.4.0.06,11]tetracosa-15,17-diene
CID 70838047
1-(2,3-dihydro-1H-pyrrol-5-yl)-N-[2-[1-(2,3-dihydro-1H-pyrrol-5-yl)ethylideneamino]cyclohexyl]ethanimine
CID 87641377
4-methylimino-N-pentan-2-ylpent-2-en-2-amine
CID 174095107
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CID 11513902
(4aR,10aS)-1,2,3,4,4a,5,7,8,9,10a-decahydrophenazine
CID 11694052
2,4-dimethyl-5a,6,7,8,9,9a-hexahydro-1H-1,5-benzodiazepine
CID 12462159
N-[(E)-4-cyclohexyliminopent-2-en-2-yl]cyclohexanamine
CID 15055248
N-(4-cyclohexyliminopent-2-en-2-yl)cyclohexanamine
CID 72744022

Frequently Asked Questions

What is the IUPAC name of (5aR,9aR)-2,4-dimethyl-5a,6,7,8,9,9a-hexahydro-1H-1,5-benzodiazepine?
The IUPAC name of (5aR,9aR)-2,4-dimethyl-5a,6,7,8,9,9a-hexahydro-1H-1,5-benzodiazepine (CID 102439079) is (5aR,9aR)-2,4-dimethyl-5a,6,7,8,9,9a-hexahydro-1H-1,5-benzodiazepine.
What is the SMILES notation for (5aR,9aR)-2,4-dimethyl-5a,6,7,8,9,9a-hexahydro-1H-1,5-benzodiazepine?
The canonical SMILES for (5aR,9aR)-2,4-dimethyl-5a,6,7,8,9,9a-hexahydro-1H-1,5-benzodiazepine is CC1=CC(C)=N[C@@H]2CCCC[C@H]2N1.
What is the InChIKey of (5aR,9aR)-2,4-dimethyl-5a,6,7,8,9,9a-hexahydro-1H-1,5-benzodiazepine?
The InChIKey is WTAIWRFOCQYXSL-GHMZBOCLSA-N. The full InChI is InChI=1S/C11H18N2/c1-8-7-9(2)13-11-6-4-3-5-10(11)12-8/h7,10-12H,3-6H2,1-2H3/t10-,11-/m1/s1.
What are the key properties of (5aR,9aR)-2,4-dimethyl-5a,6,7,8,9,9a-hexahydro-1H-1,5-benzodiazepine?
(5aR,9aR)-2,4-dimethyl-5a,6,7,8,9,9a-hexahydro-1H-1,5-benzodiazepine has a molecular weight of 178.28 g/mol, XLogP of 2.27, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5aR,9aR)-2,4-dimethyl-5a,6,7,8,9,9a-hexahydro-1H-1,5-benzodiazepine is sourced from PubChem (CID 102439079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).