methane;4-(2-methylpropyl)-1-azatricyclo[3.3.1.13,7]decane;4-(2-methylpropylidene)-1-azatricyclo[3.3.1.13,7]decane;4-propan-2-yl-1-azatricyclo[3.3.1.13,7]decane

C41H77N3 — CID 162062602

IUPACmethane;4-(2-methylpropyl)-1-azatricyclo[3.3.1.13,7]decane;4-(2-methylpropylidene)-1-azatricyclo[3.3.1.13,7]decane;4-propan-2-yl-1-azatricyclo[3.3.1.13,7]decane
SMILESC.C.C.CC(C)C1C2CC3CC1CN(C3)C2.CC(C)C=C1C2CC3CC1CN(C3)C2.CC(C)CC1C2CC3CC1CN(C3)C2
InChIInChI=1S/C13H23N.C13H21N.C12H21N.3CH4/c2*1-9(2)3-13-11-4-10-5-12(13)8-14(6-10)7-11;1-8(2)12-10-3-9-4-11(12)7-13(5-9)6-10;;;/h9-13H,3-8H2,1-2H3;3,9-12H,4-8H2,1-2H3;8-12H,3-7H2,1-2H3;3*1H4/b;13-3-;;;;
InChIKeyZAAQZIHBLCXQEE-KJLTXIJZSA-N
MW612.09 g/mol
LogP9.30
Rot. Bonds4

About methane;4-(2-methylpropyl)-1-azatricyclo[3.3.1.13,7]decane;4-(2-methylpropylidene)-1-azatricyclo[3.3.1.13,7]decane;4-propan-2-yl-1-azatricyclo[3.3.1.13,7]decane

methane;4-(2-methylpropyl)-1-azatricyclo[3.3.1.13,7]decane;4-(2-methylpropylidene)-1-azatricyclo[3.3.1.13,7]decane;4-propan-2-yl-1-azatricyclo[3.3.1.13,7]decane (PubChem CID 162062602) has the molecular formula C41H77N3 and a molecular weight of 612.09 g/mol. Its IUPAC name is methane;4-(2-methylpropyl)-1-azatricyclo[3.3.1.13,7]decane;4-(2-methylpropylidene)-1-azatricyclo[3.3.1.13,7]decane;4-propan-2-yl-1-azatricyclo[3.3.1.13,7]decane.

Molecular Properties

Compound Namemethane;4-(2-methylpropyl)-1-azatricyclo[3.3.1.13,7]decane;4-(2-methylpropylidene)-1-azatricyclo[3.3.1.13,7]decane;4-propan-2-yl-1-azatricyclo[3.3.1.13,7]decane
PubChem CID162062602
Molecular FormulaC41H77N3
Molecular Weight612.09 g/mol
Exact Mass611.61
IUPAC Namemethane;4-(2-methylpropyl)-1-azatricyclo[3.3.1.13,7]decane;4-(2-methylpropylidene)-1-azatricyclo[3.3.1.13,7]decane;4-propan-2-yl-1-azatricyclo[3.3.1.13,7]decane
SMILESC.C.C.CC(C)C1C2CC3CC1CN(C3)C2.CC(C)C=C1C2CC3CC1CN(C3)C2.CC(C)CC1C2CC3CC1CN(C3)C2
InChIInChI=1S/C13H23N.C13H21N.C12H21N.3CH4/c2*1-9(2)3-13-11-4-10-5-12(13)8-14(6-10)7-11;1-8(2)12-10-3-9-4-11(12)7-13(5-9)6-10;;;/h9-13H,3-8H2,1-2H3;3,9-12H,4-8H2,1-2H3;8-12H,3-7H2,1-2H3;3*1H4/b;13-3-;;;;
InChIKeyZAAQZIHBLCXQEE-KJLTXIJZSA-N
XLogP9.30
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.09
LogP ≤ 59.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methane;4-(2-methylpropyl)-1-azatricyclo[3.3.1.13,7]decane;4-(2-methylpropylidene)-1-azatricyclo[3.3.1.13,7]decane;4-propan-2-yl-1-azatricyclo[3.3.1.13,7]decane with MolForge

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Frequently Asked Questions

What is the IUPAC name of methane;4-(2-methylpropyl)-1-azatricyclo[3.3.1.13,7]decane;4-(2-methylpropylidene)-1-azatricyclo[3.3.1.13,7]decane;4-propan-2-yl-1-azatricyclo[3.3.1.13,7]decane?
The IUPAC name of methane;4-(2-methylpropyl)-1-azatricyclo[3.3.1.13,7]decane;4-(2-methylpropylidene)-1-azatricyclo[3.3.1.13,7]decane;4-propan-2-yl-1-azatricyclo[3.3.1.13,7]decane (CID 162062602) is methane;4-(2-methylpropyl)-1-azatricyclo[3.3.1.13,7]decane;4-(2-methylpropylidene)-1-azatricyclo[3.3.1.13,7]decane;4-propan-2-yl-1-azatricyclo[3.3.1.13,7]decane.
What is the SMILES notation for methane;4-(2-methylpropyl)-1-azatricyclo[3.3.1.13,7]decane;4-(2-methylpropylidene)-1-azatricyclo[3.3.1.13,7]decane;4-propan-2-yl-1-azatricyclo[3.3.1.13,7]decane?
The canonical SMILES for methane;4-(2-methylpropyl)-1-azatricyclo[3.3.1.13,7]decane;4-(2-methylpropylidene)-1-azatricyclo[3.3.1.13,7]decane;4-propan-2-yl-1-azatricyclo[3.3.1.13,7]decane is C.C.C.CC(C)C1C2CC3CC1CN(C3)C2.CC(C)C=C1C2CC3CC1CN(C3)C2.CC(C)CC1C2CC3CC1CN(C3)C2.
What is the InChIKey of methane;4-(2-methylpropyl)-1-azatricyclo[3.3.1.13,7]decane;4-(2-methylpropylidene)-1-azatricyclo[3.3.1.13,7]decane;4-propan-2-yl-1-azatricyclo[3.3.1.13,7]decane?
The InChIKey is ZAAQZIHBLCXQEE-KJLTXIJZSA-N. The full InChI is InChI=1S/C13H23N.C13H21N.C12H21N.3CH4/c2*1-9(2)3-13-11-4-10-5-12(13)8-14(6-10)7-11;1-8(2)12-10-3-9-4-11(12)7-13(5-9)6-10;;;/h9-13H,3-8H2,1-2H3;3,9-12H,4-8H2,1-2H3;8-12H,3-7H2,1-2H3;3*1H4/b;13-3-;;;;.
What are the key properties of methane;4-(2-methylpropyl)-1-azatricyclo[3.3.1.13,7]decane;4-(2-methylpropylidene)-1-azatricyclo[3.3.1.13,7]decane;4-propan-2-yl-1-azatricyclo[3.3.1.13,7]decane?
methane;4-(2-methylpropyl)-1-azatricyclo[3.3.1.13,7]decane;4-(2-methylpropylidene)-1-azatricyclo[3.3.1.13,7]decane;4-propan-2-yl-1-azatricyclo[3.3.1.13,7]decane has a molecular weight of 612.09 g/mol, XLogP of 9.30, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methane;4-(2-methylpropyl)-1-azatricyclo[3.3.1.13,7]decane;4-(2-methylpropylidene)-1-azatricyclo[3.3.1.13,7]decane;4-propan-2-yl-1-azatricyclo[3.3.1.13,7]decane is sourced from PubChem (CID 162062602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).