N-tert-butyl-2,4,4,6,6-pentamethyl-5-methylideneheptan-2-amine

C17H35N — CID 123978386

IUPACN-tert-butyl-2,4,4,6,6-pentamethyl-5-methylideneheptan-2-amine
SMILESC=C(C(C)(C)C)C(C)(C)CC(C)(C)NC(C)(C)C
InChIInChI=1S/C17H35N/c1-13(14(2,3)4)16(8,9)12-17(10,11)18-15(5,6)7/h18H,1,12H2,2-11H3
InChIKeyPRHGKQFZOKZCSS-UHFFFAOYSA-N
MW253.47 g/mol
LogP5.17
Rot. Bonds4

About N-tert-butyl-2,4,4,6,6-pentamethyl-5-methylideneheptan-2-amine

N-tert-butyl-2,4,4,6,6-pentamethyl-5-methylideneheptan-2-amine (PubChem CID 123978386) has the molecular formula C17H35N and a molecular weight of 253.47 g/mol. Its IUPAC name is N-tert-butyl-2,4,4,6,6-pentamethyl-5-methylideneheptan-2-amine.

Molecular Properties

Compound NameN-tert-butyl-2,4,4,6,6-pentamethyl-5-methylideneheptan-2-amine
PubChem CID123978386
Molecular FormulaC17H35N
Molecular Weight253.47 g/mol
Exact Mass253.28
IUPAC NameN-tert-butyl-2,4,4,6,6-pentamethyl-5-methylideneheptan-2-amine
SMILESC=C(C(C)(C)C)C(C)(C)CC(C)(C)NC(C)(C)C
InChIInChI=1S/C17H35N/c1-13(14(2,3)4)16(8,9)12-17(10,11)18-15(5,6)7/h18H,1,12H2,2-11H3
InChIKeyPRHGKQFZOKZCSS-UHFFFAOYSA-N
XLogP5.17
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500253.47
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 N-tert-butyl-2,4,4,6,6-pentamethyl-5-methylideneheptan-2-amine?
The IUPAC name of N-tert-butyl-2,4,4,6,6-pentamethyl-5-methylideneheptan-2-amine (CID 123978386) is N-tert-butyl-2,4,4,6,6-pentamethyl-5-methylideneheptan-2-amine.
What is the SMILES notation for N-tert-butyl-2,4,4,6,6-pentamethyl-5-methylideneheptan-2-amine?
The canonical SMILES for N-tert-butyl-2,4,4,6,6-pentamethyl-5-methylideneheptan-2-amine is C=C(C(C)(C)C)C(C)(C)CC(C)(C)NC(C)(C)C.
What is the InChIKey of N-tert-butyl-2,4,4,6,6-pentamethyl-5-methylideneheptan-2-amine?
The InChIKey is PRHGKQFZOKZCSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H35N/c1-13(14(2,3)4)16(8,9)12-17(10,11)18-15(5,6)7/h18H,1,12H2,2-11H3.
What are the key properties of N-tert-butyl-2,4,4,6,6-pentamethyl-5-methylideneheptan-2-amine?
N-tert-butyl-2,4,4,6,6-pentamethyl-5-methylideneheptan-2-amine has a molecular weight of 253.47 g/mol, XLogP of 5.17, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2,4,4,6,6-pentamethyl-5-methylideneheptan-2-amine is sourced from PubChem (CID 123978386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).