bis(1-ethyl-4-propan-2-ylcyclohexane);methane;tris(1-methyl-4-propan-2-ylcyclohexane);tris(N-methyl-1-(4-propan-2-ylcyclohexyl)methanamine);(4-propan-2-ylcyclohexyl)methanamine

C96H198N4 — CID 167696745

IUPACbis(1-ethyl-4-propan-2-ylcyclohexane);methane;tris(1-methyl-4-propan-2-ylcyclohexane);tris(N-methyl-1-(4-propan-2-ylcyclohexyl)methanamine);(4-propan-2-ylcyclohexyl)methanamine
SMILESC.CC(C)C1CCC(CN)CC1.CC1CCC(C(C)C)CC1.CC1CCC(C(C)C)CC1.CC1CCC(C(C)C)CC1.CCC1CCC(C(C)C)CC1.CCC1CCC(C(C)C)CC1.CNCC1CCC(C(C)C)CC1.CNCC1CCC(C(C)C)CC1.CNCC1CCC(C(C)C)CC1
InChIInChI=1S/3C11H23N.2C11H22.C10H21N.3C10H20.CH4/c3*1-9(2)11-6-4-10(5-7-11)8-12-3;2*1-4-10-5-7-11(8-6-10)9(2)3;1-8(2)10-5-3-9(7-11)4-6-10;3*1-8(2)10-6-4-9(3)5-7-10;/h3*9-12H,4-8H2,1-3H3;2*9-11H,4-8H2,1-3H3;8-10H,3-7,11H2,1-2H3;3*8-10H,4-7H2,1-3H3;1H4
InChIKeyXTQIRSYHPUBGPJ-UHFFFAOYSA-N
MW1408.67 g/mol
LogP29.17
Rot. Bonds18

About bis(1-ethyl-4-propan-2-ylcyclohexane);methane;tris(1-methyl-4-propan-2-ylcyclohexane);tris(N-methyl-1-(4-propan-2-ylcyclohexyl)methanamine);(4-propan-2-ylcyclohexyl)methanamine

bis(1-ethyl-4-propan-2-ylcyclohexane);methane;tris(1-methyl-4-propan-2-ylcyclohexane);tris(N-methyl-1-(4-propan-2-ylcyclohexyl)methanamine);(4-propan-2-ylcyclohexyl)methanamine (PubChem CID 167696745) has the molecular formula C96H198N4 and a molecular weight of 1408.67 g/mol. Its IUPAC name is bis(1-ethyl-4-propan-2-ylcyclohexane);methane;tris(1-methyl-4-propan-2-ylcyclohexane);tris(N-methyl-1-(4-propan-2-ylcyclohexyl)methanamine);(4-propan-2-ylcyclohexyl)methanamine.

Molecular Properties

Compound Namebis(1-ethyl-4-propan-2-ylcyclohexane);methane;tris(1-methyl-4-propan-2-ylcyclohexane);tris(N-methyl-1-(4-propan-2-ylcyclohexyl)methanamine);(4-propan-2-ylcyclohexyl)methanamine
PubChem CID167696745
Molecular FormulaC96H198N4
Molecular Weight1408.67 g/mol
Exact Mass1407.56
IUPAC Namebis(1-ethyl-4-propan-2-ylcyclohexane);methane;tris(1-methyl-4-propan-2-ylcyclohexane);tris(N-methyl-1-(4-propan-2-ylcyclohexyl)methanamine);(4-propan-2-ylcyclohexyl)methanamine
SMILESC.CC(C)C1CCC(CN)CC1.CC1CCC(C(C)C)CC1.CC1CCC(C(C)C)CC1.CC1CCC(C(C)C)CC1.CCC1CCC(C(C)C)CC1.CCC1CCC(C(C)C)CC1.CNCC1CCC(C(C)C)CC1.CNCC1CCC(C(C)C)CC1.CNCC1CCC(C(C)C)CC1
InChIInChI=1S/3C11H23N.2C11H22.C10H21N.3C10H20.CH4/c3*1-9(2)11-6-4-10(5-7-11)8-12-3;2*1-4-10-5-7-11(8-6-10)9(2)3;1-8(2)10-5-3-9(7-11)4-6-10;3*1-8(2)10-6-4-9(3)5-7-10;/h3*9-12H,4-8H2,1-3H3;2*9-11H,4-8H2,1-3H3;8-10H,3-7,11H2,1-2H3;3*8-10H,4-7H2,1-3H3;1H4
InChIKeyXTQIRSYHPUBGPJ-UHFFFAOYSA-N
XLogP29.17
TPSA62.11 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms100
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001408.67
LogP ≤ 529.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze bis(1-ethyl-4-propan-2-ylcyclohexane);methane;tris(1-methyl-4-propan-2-ylcyclohexane);tris(N-methyl-1-(4-propan-2-ylcyclohexyl)methanamine);(4-propan-2-ylcyclohexyl)methanamine with MolForge

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Related Compounds

ethane;1-(4-ethylcyclohexyl)-N-methylmethanamine
CID 166157734
[4-[[(4-ethylcyclohexyl)methylamino]methyl]cyclohexyl]methanamine
CID 134168481
N-methyl-1-[4-(2-methylpropyl)cyclohexyl]methanamine
CID 155019686
N-[(4-methylcyclohexyl)methyl]-4-propan-2-ylcyclohexan-1-amine
CID 63462599
methane;1-methyl-4-propan-2-ylcyclohexane
CID 178082994
1-(4-ethylcyclohexyl)-N-methyl-1-(3-methylcyclopentyl)methanamine
CID 65413158
(3-propan-2-ylcyclopentyl)methanamine
CID 55290681
1-ethyl-4-propan-2-ylcyclohexane;propan-2-ylcycloheptane;propan-2-ylcyclopentane
CID 159304571
1-[(4-ethylcyclohexyl)methyl]-4-[[4-[(4-methylcyclohexyl)methyl]cyclohexyl]methyl]cyclohexane;methane
CID 160789108
N-[(4-ethylcyclohexyl)methyl]-3-propan-2-ylcyclobutan-1-amine
CID 103561721
2-N-[(4-ethylcyclohexyl)methyl]propane-1,2-diamine
CID 103389347
heptane;1-methyl-4-propan-2-ylcyclohexane
CID 145172646

Frequently Asked Questions

What is the IUPAC name of bis(1-ethyl-4-propan-2-ylcyclohexane);methane;tris(1-methyl-4-propan-2-ylcyclohexane);tris(N-methyl-1-(4-propan-2-ylcyclohexyl)methanamine);(4-propan-2-ylcyclohexyl)methanamine?
The IUPAC name of bis(1-ethyl-4-propan-2-ylcyclohexane);methane;tris(1-methyl-4-propan-2-ylcyclohexane);tris(N-methyl-1-(4-propan-2-ylcyclohexyl)methanamine);(4-propan-2-ylcyclohexyl)methanamine (CID 167696745) is bis(1-ethyl-4-propan-2-ylcyclohexane);methane;tris(1-methyl-4-propan-2-ylcyclohexane);tris(N-methyl-1-(4-propan-2-ylcyclohexyl)methanamine);(4-propan-2-ylcyclohexyl)methanamine.
What is the SMILES notation for bis(1-ethyl-4-propan-2-ylcyclohexane);methane;tris(1-methyl-4-propan-2-ylcyclohexane);tris(N-methyl-1-(4-propan-2-ylcyclohexyl)methanamine);(4-propan-2-ylcyclohexyl)methanamine?
The canonical SMILES for bis(1-ethyl-4-propan-2-ylcyclohexane);methane;tris(1-methyl-4-propan-2-ylcyclohexane);tris(N-methyl-1-(4-propan-2-ylcyclohexyl)methanamine);(4-propan-2-ylcyclohexyl)methanamine is C.CC(C)C1CCC(CN)CC1.CC1CCC(C(C)C)CC1.CC1CCC(C(C)C)CC1.CC1CCC(C(C)C)CC1.CCC1CCC(C(C)C)CC1.CCC1CCC(C(C)C)CC1.CNCC1CCC(C(C)C)CC1.CNCC1CCC(C(C)C)CC1.CNCC1CCC(C(C)C)CC1.
What is the InChIKey of bis(1-ethyl-4-propan-2-ylcyclohexane);methane;tris(1-methyl-4-propan-2-ylcyclohexane);tris(N-methyl-1-(4-propan-2-ylcyclohexyl)methanamine);(4-propan-2-ylcyclohexyl)methanamine?
The InChIKey is XTQIRSYHPUBGPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/3C11H23N.2C11H22.C10H21N.3C10H20.CH4/c3*1-9(2)11-6-4-10(5-7-11)8-12-3;2*1-4-10-5-7-11(8-6-10)9(2)3;1-8(2)10-5-3-9(7-11)4-6-10;3*1-8(2)10-6-4-9(3)5-7-10;/h3*9-12H,4-8H2,1-3H3;2*9-11H,4-8H2,1-3H3;8-10H,3-7,11H2,1-2H3;3*8-10H,4-7H2,1-3H3;1H4.
What are the key properties of bis(1-ethyl-4-propan-2-ylcyclohexane);methane;tris(1-methyl-4-propan-2-ylcyclohexane);tris(N-methyl-1-(4-propan-2-ylcyclohexyl)methanamine);(4-propan-2-ylcyclohexyl)methanamine?
bis(1-ethyl-4-propan-2-ylcyclohexane);methane;tris(1-methyl-4-propan-2-ylcyclohexane);tris(N-methyl-1-(4-propan-2-ylcyclohexyl)methanamine);(4-propan-2-ylcyclohexyl)methanamine has a molecular weight of 1408.67 g/mol, XLogP of 29.17, 18 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-ethyl-4-propan-2-ylcyclohexane);methane;tris(1-methyl-4-propan-2-ylcyclohexane);tris(N-methyl-1-(4-propan-2-ylcyclohexyl)methanamine);(4-propan-2-ylcyclohexyl)methanamine is sourced from PubChem (CID 167696745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).