[(1S,2S,4aS,8aS)-4a-methyl-8-methylidene-2-propan-2-yl-1,2,3,4,5,6,7,8a-octahydronaphthalen-1-yl]-methylazanide

C16H28N- — CID 163138727

IUPAC[(1S,2S,4aS,8aS)-4a-methyl-8-methylidene-2-propan-2-yl-1,2,3,4,5,6,7,8a-octahydronaphthalen-1-yl]-methylazanide
SMILESC=C1CCC[C@@]2(C)CC[C@@H](C(C)C)[C@H]([N-]C)[C@@H]12
InChIInChI=1S/C16H28N/c1-11(2)13-8-10-16(4)9-6-7-12(3)14(16)15(13)17-5/h11,13-15H,3,6-10H2,1-2,4-5H3/q-1/t13-,14+,15-,16-/m0/s1
InChIKeyBPNKYMZYHUGIET-FZKCQIBNSA-N
MW234.41 g/mol
LogP4.79
Rot. Bonds2

About [(1S,2S,4aS,8aS)-4a-methyl-8-methylidene-2-propan-2-yl-1,2,3,4,5,6,7,8a-octahydronaphthalen-1-yl]-methylazanide

[(1S,2S,4aS,8aS)-4a-methyl-8-methylidene-2-propan-2-yl-1,2,3,4,5,6,7,8a-octahydronaphthalen-1-yl]-methylazanide (PubChem CID 163138727) has the molecular formula C16H28N- and a molecular weight of 234.41 g/mol. Its IUPAC name is [(1S,2S,4aS,8aS)-4a-methyl-8-methylidene-2-propan-2-yl-1,2,3,4,5,6,7,8a-octahydronaphthalen-1-yl]-methylazanide.

Molecular Properties

Compound Name[(1S,2S,4aS,8aS)-4a-methyl-8-methylidene-2-propan-2-yl-1,2,3,4,5,6,7,8a-octahydronaphthalen-1-yl]-methylazanide
PubChem CID163138727
Molecular FormulaC16H28N-
Molecular Weight234.41 g/mol
Exact Mass234.22
IUPAC Name[(1S,2S,4aS,8aS)-4a-methyl-8-methylidene-2-propan-2-yl-1,2,3,4,5,6,7,8a-octahydronaphthalen-1-yl]-methylazanide
SMILESC=C1CCC[C@@]2(C)CC[C@@H](C(C)C)[C@H]([N-]C)[C@@H]12
InChIInChI=1S/C16H28N/c1-11(2)13-8-10-16(4)9-6-7-12(3)14(16)15(13)17-5/h11,13-15H,3,6-10H2,1-2,4-5H3/q-1/t13-,14+,15-,16-/m0/s1
InChIKeyBPNKYMZYHUGIET-FZKCQIBNSA-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'}

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Related Compounds

(2R,4aS,8aR)-4a-methyl-8-methylidene-2-propan-2-yl-1,2,3,4,5,6,7,8a-octahydronaphthalen-1-ol
CID 163193268
(1R,2R,4aS,8aS)-4a-methyl-8-methylidene-2-propan-2-yl-1,2,3,4,5,6,7,8a-octahydronaphthalen-1-ol
CID 163013781
7a-methyl-4-methylidene-3-(2-methylpropyl)-2,3,3a,5,6,7-hexahydro-1H-indene
CID 71365257
(4aR,4bS,5R,8S,8aS,10aR)-8,10a-dimethyl-4-methylidene-5-propan-2-yl-2,3,4a,4b,5,6,7,8,9,10-decahydro-1H-phenanthren-8a-ol
CID 132520355
(3aR,7aR)-3-[(1R)-1-isothiocyanato-2-methylpropyl]-7a-methyl-4-methylidene-2,3,3a,5,6,7-hexahydro-1H-indene
CID 22832192
[(1S)-1-[(1S,3aS,7aS)-3a-methyl-7-methylidene-2,3,4,5,6,7a-hexahydro-1H-inden-1-yl]-2-oxopropyl] acetate
CID 10563588
(3S,4aR,8aS)-8a-methyl-5-methylidene-3-propan-2-yl-1,2,3,4,4a,6,7,8-octahydronaphthalene
CID 162873957
(4a-methyl-8-methylidene-2-propan-2-yl-1,2,3,4,5,6,7,8a-octahydronaphthalen-1-yl) 3-(4-hydroxyphenyl)prop-2-enoate
CID 72762271
(1S,2R,4aS,5S,8aS)-4a-methyl-8-methylidene-2-propan-2-yl-1,2,3,4,5,6,7,8a-octahydronaphthalene-1,5-diol
CID 162905517
(1R,2R,4aR,5R,8aS)-4a-methyl-8-methylidene-2-propan-2-yl-1,2,3,4,5,6,7,8a-octahydronaphthalene-1,5-diol
CID 10466747
7-methyl-9-methylidene-4-propan-2-yl-2-oxatricyclo[5.4.0.03,8]undecane
CID 101417514
1-methyl-3-methylidene-8-propan-2-yltricyclo[4.4.0.02,7]decane
CID 519779

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,4aS,8aS)-4a-methyl-8-methylidene-2-propan-2-yl-1,2,3,4,5,6,7,8a-octahydronaphthalen-1-yl]-methylazanide?
The IUPAC name of [(1S,2S,4aS,8aS)-4a-methyl-8-methylidene-2-propan-2-yl-1,2,3,4,5,6,7,8a-octahydronaphthalen-1-yl]-methylazanide (CID 163138727) is [(1S,2S,4aS,8aS)-4a-methyl-8-methylidene-2-propan-2-yl-1,2,3,4,5,6,7,8a-octahydronaphthalen-1-yl]-methylazanide.
What is the SMILES notation for [(1S,2S,4aS,8aS)-4a-methyl-8-methylidene-2-propan-2-yl-1,2,3,4,5,6,7,8a-octahydronaphthalen-1-yl]-methylazanide?
The canonical SMILES for [(1S,2S,4aS,8aS)-4a-methyl-8-methylidene-2-propan-2-yl-1,2,3,4,5,6,7,8a-octahydronaphthalen-1-yl]-methylazanide is C=C1CCC[C@@]2(C)CC[C@@H](C(C)C)[C@H]([N-]C)[C@@H]12.
What is the InChIKey of [(1S,2S,4aS,8aS)-4a-methyl-8-methylidene-2-propan-2-yl-1,2,3,4,5,6,7,8a-octahydronaphthalen-1-yl]-methylazanide?
The InChIKey is BPNKYMZYHUGIET-FZKCQIBNSA-N. The full InChI is InChI=1S/C16H28N/c1-11(2)13-8-10-16(4)9-6-7-12(3)14(16)15(13)17-5/h11,13-15H,3,6-10H2,1-2,4-5H3/q-1/t13-,14+,15-,16-/m0/s1.
What are the key properties of [(1S,2S,4aS,8aS)-4a-methyl-8-methylidene-2-propan-2-yl-1,2,3,4,5,6,7,8a-octahydronaphthalen-1-yl]-methylazanide?
[(1S,2S,4aS,8aS)-4a-methyl-8-methylidene-2-propan-2-yl-1,2,3,4,5,6,7,8a-octahydronaphthalen-1-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 [(1S,2S,4aS,8aS)-4a-methyl-8-methylidene-2-propan-2-yl-1,2,3,4,5,6,7,8a-octahydronaphthalen-1-yl]-methylazanide is sourced from PubChem (CID 163138727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).