[(1R,3aS,4S,8aS)-1,4-dimethyl-7-propan-2-yl-2,3,3a,5,6,8a-hexahydro-1H-azulen-4-yl]-methylazanide

C16H28N- — CID 163159156

IUPAC[(1R,3aS,4S,8aS)-1,4-dimethyl-7-propan-2-yl-2,3,3a,5,6,8a-hexahydro-1H-azulen-4-yl]-methylazanide
SMILESC[N-][C@@]1(C)CCC(C(C)C)=C[C@@H]2[C@H](C)CC[C@@H]21
InChIInChI=1S/C16H28N/c1-11(2)13-8-9-16(4,17-5)15-7-6-12(3)14(15)10-13/h10-12,14-15H,6-9H2,1-5H3/q-1/t12-,14-,15+,16+/m1/s1
InChIKeyYKLRWGSKPQMGPO-OJLVUWQFSA-N
MW234.41 g/mol
LogP4.79
Rot. Bonds2

About [(1R,3aS,4S,8aS)-1,4-dimethyl-7-propan-2-yl-2,3,3a,5,6,8a-hexahydro-1H-azulen-4-yl]-methylazanide

[(1R,3aS,4S,8aS)-1,4-dimethyl-7-propan-2-yl-2,3,3a,5,6,8a-hexahydro-1H-azulen-4-yl]-methylazanide (PubChem CID 163159156) has the molecular formula C16H28N- and a molecular weight of 234.41 g/mol. Its IUPAC name is [(1R,3aS,4S,8aS)-1,4-dimethyl-7-propan-2-yl-2,3,3a,5,6,8a-hexahydro-1H-azulen-4-yl]-methylazanide.

Molecular Properties

Compound Name[(1R,3aS,4S,8aS)-1,4-dimethyl-7-propan-2-yl-2,3,3a,5,6,8a-hexahydro-1H-azulen-4-yl]-methylazanide
PubChem CID163159156
Molecular FormulaC16H28N-
Molecular Weight234.41 g/mol
Exact Mass234.22
IUPAC Name[(1R,3aS,4S,8aS)-1,4-dimethyl-7-propan-2-yl-2,3,3a,5,6,8a-hexahydro-1H-azulen-4-yl]-methylazanide
SMILESC[N-][C@@]1(C)CCC(C(C)C)=C[C@@H]2[C@H](C)CC[C@@H]21
InChIInChI=1S/C16H28N/c1-11(2)13-8-9-16(4,17-5)15-7-6-12(3)14(15)10-13/h10-12,14-15H,6-9H2,1-5H3/q-1/t12-,14-,15+,16+/m1/s1
InChIKeyYKLRWGSKPQMGPO-OJLVUWQFSA-N
XLogP4.79
TPSA14.10 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.41
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze [(1R,3aS,4S,8aS)-1,4-dimethyl-7-propan-2-yl-2,3,3a,5,6,8a-hexahydro-1H-azulen-4-yl]-methylazanide with MolForge

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Related Compounds

[(1S,4R,4aR,8aS)-1,6-dimethyl-4-propan-2-yl-3,4,4a,7,8,8a-hexahydro-2H-naphthalen-1-yl]-methylazanide
CID 163131420
(1R,8aR)-1,4-dimethyl-7-propan-2-yl-1,2,3,3a,6,8a-hexahydroazulene
CID 163193328
(1S,3aR,5S,8aS)-1-methyl-4-methylidene-7-propan-2-yl-2,3,3a,5,6,8a-hexahydro-1H-azulen-5-ol
CID 24778006
(1R,3aS,7aS)-1-methyl-6-propan-2-yl-1,2,3,3a,5,7a-hexahydroinden-4-one
CID 122210688
(1S,3aR,7aR)-1-methyl-6-propan-2-yl-1,2,3,3a,5,7a-hexahydroinden-4-one
CID 12967769
(1S,6R)-6-methyl-3-propan-2-ylcyclohex-2-en-1-ol
CID 21116256
[(3S,4R,5R,10S)-3,10-dimethyl-7-propan-2-ylspiro[4.5]dec-6-en-4-yl]-methylazanide
CID 163178009
(1S,3aS,4R,8aR)-4-(hydroxymethyl)-1-methyl-7-propan-2-yl-2,3,3a,5,6,8a-hexahydroazulene-1,4-diol
CID 162975091
(1S,4R,4aR)-1,4,6-trimethyl-3,4,4a,7,8,8a-hexahydro-2H-naphthalen-1-ol
CID 89094088
(8aS)-8a-methyl-4-methylidene-6-propan-2-yl-1,2,3,4a,7,8-hexahydronaphthalene
CID 91746469
9-hydroxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,8a,9,10,10a-decahydrophenanthrene-1-carboxylic acid
CID 162919387
4,4,7-trimethyl-1-propan-2-yl-2,3,4a,5,6,8a-hexahydro-1H-naphthalene
CID 72512205

Frequently Asked Questions

What is the IUPAC name of [(1R,3aS,4S,8aS)-1,4-dimethyl-7-propan-2-yl-2,3,3a,5,6,8a-hexahydro-1H-azulen-4-yl]-methylazanide?
The IUPAC name of [(1R,3aS,4S,8aS)-1,4-dimethyl-7-propan-2-yl-2,3,3a,5,6,8a-hexahydro-1H-azulen-4-yl]-methylazanide (CID 163159156) is [(1R,3aS,4S,8aS)-1,4-dimethyl-7-propan-2-yl-2,3,3a,5,6,8a-hexahydro-1H-azulen-4-yl]-methylazanide.
What is the SMILES notation for [(1R,3aS,4S,8aS)-1,4-dimethyl-7-propan-2-yl-2,3,3a,5,6,8a-hexahydro-1H-azulen-4-yl]-methylazanide?
The canonical SMILES for [(1R,3aS,4S,8aS)-1,4-dimethyl-7-propan-2-yl-2,3,3a,5,6,8a-hexahydro-1H-azulen-4-yl]-methylazanide is C[N-][C@@]1(C)CCC(C(C)C)=C[C@@H]2[C@H](C)CC[C@@H]21.
What is the InChIKey of [(1R,3aS,4S,8aS)-1,4-dimethyl-7-propan-2-yl-2,3,3a,5,6,8a-hexahydro-1H-azulen-4-yl]-methylazanide?
The InChIKey is YKLRWGSKPQMGPO-OJLVUWQFSA-N. The full InChI is InChI=1S/C16H28N/c1-11(2)13-8-9-16(4,17-5)15-7-6-12(3)14(15)10-13/h10-12,14-15H,6-9H2,1-5H3/q-1/t12-,14-,15+,16+/m1/s1.
What are the key properties of [(1R,3aS,4S,8aS)-1,4-dimethyl-7-propan-2-yl-2,3,3a,5,6,8a-hexahydro-1H-azulen-4-yl]-methylazanide?
[(1R,3aS,4S,8aS)-1,4-dimethyl-7-propan-2-yl-2,3,3a,5,6,8a-hexahydro-1H-azulen-4-yl]-methylazanide has a molecular weight of 234.41 g/mol, XLogP of 4.79, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3aS,4S,8aS)-1,4-dimethyl-7-propan-2-yl-2,3,3a,5,6,8a-hexahydro-1H-azulen-4-yl]-methylazanide is sourced from PubChem (CID 163159156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).