N,N-dimethyl-4-propan-2-ylcyclohexan-1-amine;1,3-dimethyl-5-propan-2-ylcyclohexane;4-propan-2-yloxane

C30H61NO — CID 159587821

IUPACN,N-dimethyl-4-propan-2-ylcyclohexan-1-amine;1,3-dimethyl-5-propan-2-ylcyclohexane;4-propan-2-yloxane
SMILESCC(C)C1CCC(N(C)C)CC1.CC(C)C1CCOCC1.CC1CC(C)CC(C(C)C)C1
InChIInChI=1S/C11H23N.C11H22.C8H16O/c1-9(2)10-5-7-11(8-6-10)12(3)4;1-8(2)11-6-9(3)5-10(4)7-11;1-7(2)8-3-5-9-6-4-8/h9-11H,5-8H2,1-4H3;8-11H,5-7H2,1-4H3;7-8H,3-6H2,1-2H3
InChIKeyMJVRMIWCUCOJRA-UHFFFAOYSA-N
MW451.82 g/mol
LogP8.55
Rot. Bonds4

About N,N-dimethyl-4-propan-2-ylcyclohexan-1-amine;1,3-dimethyl-5-propan-2-ylcyclohexane;4-propan-2-yloxane

N,N-dimethyl-4-propan-2-ylcyclohexan-1-amine;1,3-dimethyl-5-propan-2-ylcyclohexane;4-propan-2-yloxane (PubChem CID 159587821) has the molecular formula C30H61NO and a molecular weight of 451.82 g/mol. Its IUPAC name is N,N-dimethyl-4-propan-2-ylcyclohexan-1-amine;1,3-dimethyl-5-propan-2-ylcyclohexane;4-propan-2-yloxane.

Molecular Properties

Compound NameN,N-dimethyl-4-propan-2-ylcyclohexan-1-amine;1,3-dimethyl-5-propan-2-ylcyclohexane;4-propan-2-yloxane
PubChem CID159587821
Molecular FormulaC30H61NO
Molecular Weight451.82 g/mol
Exact Mass451.48
IUPAC NameN,N-dimethyl-4-propan-2-ylcyclohexan-1-amine;1,3-dimethyl-5-propan-2-ylcyclohexane;4-propan-2-yloxane
SMILESCC(C)C1CCC(N(C)C)CC1.CC(C)C1CCOCC1.CC1CC(C)CC(C(C)C)C1
InChIInChI=1S/C11H23N.C11H22.C8H16O/c1-9(2)10-5-7-11(8-6-10)12(3)4;1-8(2)11-6-9(3)5-10(4)7-11;1-7(2)8-3-5-9-6-4-8/h9-11H,5-8H2,1-4H3;8-11H,5-7H2,1-4H3;7-8H,3-6H2,1-2H3
InChIKeyMJVRMIWCUCOJRA-UHFFFAOYSA-N
XLogP8.55
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.82
LogP ≤ 58.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-4-propan-2-ylcyclohexan-1-amine;1,3-dimethyl-5-propan-2-ylcyclohexane;4-propan-2-yloxane?
The IUPAC name of N,N-dimethyl-4-propan-2-ylcyclohexan-1-amine;1,3-dimethyl-5-propan-2-ylcyclohexane;4-propan-2-yloxane (CID 159587821) is N,N-dimethyl-4-propan-2-ylcyclohexan-1-amine;1,3-dimethyl-5-propan-2-ylcyclohexane;4-propan-2-yloxane.
What is the SMILES notation for N,N-dimethyl-4-propan-2-ylcyclohexan-1-amine;1,3-dimethyl-5-propan-2-ylcyclohexane;4-propan-2-yloxane?
The canonical SMILES for N,N-dimethyl-4-propan-2-ylcyclohexan-1-amine;1,3-dimethyl-5-propan-2-ylcyclohexane;4-propan-2-yloxane is CC(C)C1CCC(N(C)C)CC1.CC(C)C1CCOCC1.CC1CC(C)CC(C(C)C)C1.
What is the InChIKey of N,N-dimethyl-4-propan-2-ylcyclohexan-1-amine;1,3-dimethyl-5-propan-2-ylcyclohexane;4-propan-2-yloxane?
The InChIKey is MJVRMIWCUCOJRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23N.C11H22.C8H16O/c1-9(2)10-5-7-11(8-6-10)12(3)4;1-8(2)11-6-9(3)5-10(4)7-11;1-7(2)8-3-5-9-6-4-8/h9-11H,5-8H2,1-4H3;8-11H,5-7H2,1-4H3;7-8H,3-6H2,1-2H3.
What are the key properties of N,N-dimethyl-4-propan-2-ylcyclohexan-1-amine;1,3-dimethyl-5-propan-2-ylcyclohexane;4-propan-2-yloxane?
N,N-dimethyl-4-propan-2-ylcyclohexan-1-amine;1,3-dimethyl-5-propan-2-ylcyclohexane;4-propan-2-yloxane has a molecular weight of 451.82 g/mol, XLogP of 8.55, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-4-propan-2-ylcyclohexan-1-amine;1,3-dimethyl-5-propan-2-ylcyclohexane;4-propan-2-yloxane is sourced from PubChem (CID 159587821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).