3-methylbut-1-ene;3-methyl-N-(3-methylbutyl)-N-propan-2-ylbutan-1-amine;3-methyl-N-propan-2-ylbutan-1-amine

C26H58N2 — CID 158615600

IUPAC3-methylbut-1-ene;3-methyl-N-(3-methylbutyl)-N-propan-2-ylbutan-1-amine;3-methyl-N-propan-2-ylbutan-1-amine
SMILESC=CC(C)C.CC(C)CCN(CCC(C)C)C(C)C.CC(C)CCNC(C)C
InChIInChI=1S/C13H29N.C8H19N.C5H10/c1-11(2)7-9-14(13(5)6)10-8-12(3)4;1-7(2)5-6-9-8(3)4;1-4-5(2)3/h11-13H,7-10H2,1-6H3;7-9H,5-6H2,1-4H3;4-5H,1H2,2-3H3
InChIKeyHXISJSDYQLLNCE-UHFFFAOYSA-N
MW398.76 g/mol
LogP7.65
Rot. Bonds12

About 3-methylbut-1-ene;3-methyl-N-(3-methylbutyl)-N-propan-2-ylbutan-1-amine;3-methyl-N-propan-2-ylbutan-1-amine

3-methylbut-1-ene;3-methyl-N-(3-methylbutyl)-N-propan-2-ylbutan-1-amine;3-methyl-N-propan-2-ylbutan-1-amine (PubChem CID 158615600) has the molecular formula C26H58N2 and a molecular weight of 398.76 g/mol. Its IUPAC name is 3-methylbut-1-ene;3-methyl-N-(3-methylbutyl)-N-propan-2-ylbutan-1-amine;3-methyl-N-propan-2-ylbutan-1-amine.

Molecular Properties

Compound Name3-methylbut-1-ene;3-methyl-N-(3-methylbutyl)-N-propan-2-ylbutan-1-amine;3-methyl-N-propan-2-ylbutan-1-amine
PubChem CID158615600
Molecular FormulaC26H58N2
Molecular Weight398.76 g/mol
Exact Mass398.46
IUPAC Name3-methylbut-1-ene;3-methyl-N-(3-methylbutyl)-N-propan-2-ylbutan-1-amine;3-methyl-N-propan-2-ylbutan-1-amine
SMILESC=CC(C)C.CC(C)CCN(CCC(C)C)C(C)C.CC(C)CCNC(C)C
InChIInChI=1S/C13H29N.C8H19N.C5H10/c1-11(2)7-9-14(13(5)6)10-8-12(3)4;1-7(2)5-6-9-8(3)4;1-4-5(2)3/h11-13H,7-10H2,1-6H3;7-9H,5-6H2,1-4H3;4-5H,1H2,2-3H3
InChIKeyHXISJSDYQLLNCE-UHFFFAOYSA-N
XLogP7.65
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.76
LogP ≤ 57.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methylbut-1-ene;3-methyl-N-(3-methylbutyl)-N-propan-2-ylbutan-1-amine;3-methyl-N-propan-2-ylbutan-1-amine?
The IUPAC name of 3-methylbut-1-ene;3-methyl-N-(3-methylbutyl)-N-propan-2-ylbutan-1-amine;3-methyl-N-propan-2-ylbutan-1-amine (CID 158615600) is 3-methylbut-1-ene;3-methyl-N-(3-methylbutyl)-N-propan-2-ylbutan-1-amine;3-methyl-N-propan-2-ylbutan-1-amine.
What is the SMILES notation for 3-methylbut-1-ene;3-methyl-N-(3-methylbutyl)-N-propan-2-ylbutan-1-amine;3-methyl-N-propan-2-ylbutan-1-amine?
The canonical SMILES for 3-methylbut-1-ene;3-methyl-N-(3-methylbutyl)-N-propan-2-ylbutan-1-amine;3-methyl-N-propan-2-ylbutan-1-amine is C=CC(C)C.CC(C)CCN(CCC(C)C)C(C)C.CC(C)CCNC(C)C.
What is the InChIKey of 3-methylbut-1-ene;3-methyl-N-(3-methylbutyl)-N-propan-2-ylbutan-1-amine;3-methyl-N-propan-2-ylbutan-1-amine?
The InChIKey is HXISJSDYQLLNCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H29N.C8H19N.C5H10/c1-11(2)7-9-14(13(5)6)10-8-12(3)4;1-7(2)5-6-9-8(3)4;1-4-5(2)3/h11-13H,7-10H2,1-6H3;7-9H,5-6H2,1-4H3;4-5H,1H2,2-3H3.
What are the key properties of 3-methylbut-1-ene;3-methyl-N-(3-methylbutyl)-N-propan-2-ylbutan-1-amine;3-methyl-N-propan-2-ylbutan-1-amine?
3-methylbut-1-ene;3-methyl-N-(3-methylbutyl)-N-propan-2-ylbutan-1-amine;3-methyl-N-propan-2-ylbutan-1-amine has a molecular weight of 398.76 g/mol, XLogP of 7.65, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbut-1-ene;3-methyl-N-(3-methylbutyl)-N-propan-2-ylbutan-1-amine;3-methyl-N-propan-2-ylbutan-1-amine is sourced from PubChem (CID 158615600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).