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

C27H50N2 — CID 158703723

IUPACmethane;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.CC(C)C1C2CC3CC1CN(C3)C2.CC(C)C=C1C2CC3CC1CN(C3)C2
InChIInChI=1S/C13H21N.C12H21N.2CH4/c1-9(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;;/h3,9-12H,4-8H2,1-2H3;8-12H,3-7H2,1-2H3;2*1H4/b13-3-;;;
InChIKeyIHWAVWNVBZUTDQ-WHCSXEPCSA-N
MW402.71 g/mol
LogP6.04
Rot. Bonds2

About methane;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-methylpropylidene)-1-azatricyclo[3.3.1.13,7]decane;4-propan-2-yl-1-azatricyclo[3.3.1.13,7]decane (PubChem CID 158703723) has the molecular formula C27H50N2 and a molecular weight of 402.71 g/mol. Its IUPAC name is methane;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-methylpropylidene)-1-azatricyclo[3.3.1.13,7]decane;4-propan-2-yl-1-azatricyclo[3.3.1.13,7]decane
PubChem CID158703723
Molecular FormulaC27H50N2
Molecular Weight402.71 g/mol
Exact Mass402.40
IUPAC Namemethane;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.CC(C)C1C2CC3CC1CN(C3)C2.CC(C)C=C1C2CC3CC1CN(C3)C2
InChIInChI=1S/C13H21N.C12H21N.2CH4/c1-9(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;;/h3,9-12H,4-8H2,1-2H3;8-12H,3-7H2,1-2H3;2*1H4/b13-3-;;;
InChIKeyIHWAVWNVBZUTDQ-WHCSXEPCSA-N
XLogP6.04
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.71
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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 158142129
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
(8S,16E)-8,23,37,37-tetramethyl-26-propan-2-yl-5,12,21,28-tetrazahexacyclo[26.2.2.22,5.27,10.212,15.218,21]tetracont-16-ene
CID 143907224

Frequently Asked Questions

What is the IUPAC name of methane;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-methylpropylidene)-1-azatricyclo[3.3.1.13,7]decane;4-propan-2-yl-1-azatricyclo[3.3.1.13,7]decane (CID 158703723) is methane;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-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-methylpropylidene)-1-azatricyclo[3.3.1.13,7]decane;4-propan-2-yl-1-azatricyclo[3.3.1.13,7]decane is C.C.CC(C)C1C2CC3CC1CN(C3)C2.CC(C)C=C1C2CC3CC1CN(C3)C2.
What is the InChIKey of methane;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 IHWAVWNVBZUTDQ-WHCSXEPCSA-N. The full InChI is InChI=1S/C13H21N.C12H21N.2CH4/c1-9(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;;/h3,9-12H,4-8H2,1-2H3;8-12H,3-7H2,1-2H3;2*1H4/b13-3-;;;.
What are the key properties of methane;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-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 402.71 g/mol, XLogP of 6.04, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methane;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 158703723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).