4-N-tert-butyl-5,5,6-trimethyl-1-N-prop-1-en-2-ylheptane-1,4-diamine

C17H36N2 — CID 135280748

IUPAC4-N-tert-butyl-5,5,6-trimethyl-1-N-prop-1-en-2-ylheptane-1,4-diamine
SMILESC=C(C)NCCCC(NC(C)(C)C)C(C)(C)C(C)C
InChIInChI=1S/C17H36N2/c1-13(2)17(8,9)15(19-16(5,6)7)11-10-12-18-14(3)4/h13,15,18-19H,3,10-12H2,1-2,4-9H3
InChIKeySHDFWHUTFYTQRY-UHFFFAOYSA-N
MW268.49 g/mol
LogP4.33
Rot. Bonds8

About 4-N-tert-butyl-5,5,6-trimethyl-1-N-prop-1-en-2-ylheptane-1,4-diamine

4-N-tert-butyl-5,5,6-trimethyl-1-N-prop-1-en-2-ylheptane-1,4-diamine (PubChem CID 135280748) has the molecular formula C17H36N2 and a molecular weight of 268.49 g/mol. Its IUPAC name is 4-N-tert-butyl-5,5,6-trimethyl-1-N-prop-1-en-2-ylheptane-1,4-diamine.

Molecular Properties

Compound Name4-N-tert-butyl-5,5,6-trimethyl-1-N-prop-1-en-2-ylheptane-1,4-diamine
PubChem CID135280748
Molecular FormulaC17H36N2
Molecular Weight268.49 g/mol
Exact Mass268.29
IUPAC Name4-N-tert-butyl-5,5,6-trimethyl-1-N-prop-1-en-2-ylheptane-1,4-diamine
SMILESC=C(C)NCCCC(NC(C)(C)C)C(C)(C)C(C)C
InChIInChI=1S/C17H36N2/c1-13(2)17(8,9)15(19-16(5,6)7)11-10-12-18-14(3)4/h13,15,18-19H,3,10-12H2,1-2,4-9H3
InChIKeySHDFWHUTFYTQRY-UHFFFAOYSA-N
XLogP4.33
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.49
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-N-tert-butyl-5,5,6-trimethyl-1-N-prop-1-en-2-ylheptane-1,4-diamine?
The IUPAC name of 4-N-tert-butyl-5,5,6-trimethyl-1-N-prop-1-en-2-ylheptane-1,4-diamine (CID 135280748) is 4-N-tert-butyl-5,5,6-trimethyl-1-N-prop-1-en-2-ylheptane-1,4-diamine.
What is the SMILES notation for 4-N-tert-butyl-5,5,6-trimethyl-1-N-prop-1-en-2-ylheptane-1,4-diamine?
The canonical SMILES for 4-N-tert-butyl-5,5,6-trimethyl-1-N-prop-1-en-2-ylheptane-1,4-diamine is C=C(C)NCCCC(NC(C)(C)C)C(C)(C)C(C)C.
What is the InChIKey of 4-N-tert-butyl-5,5,6-trimethyl-1-N-prop-1-en-2-ylheptane-1,4-diamine?
The InChIKey is SHDFWHUTFYTQRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H36N2/c1-13(2)17(8,9)15(19-16(5,6)7)11-10-12-18-14(3)4/h13,15,18-19H,3,10-12H2,1-2,4-9H3.
What are the key properties of 4-N-tert-butyl-5,5,6-trimethyl-1-N-prop-1-en-2-ylheptane-1,4-diamine?
4-N-tert-butyl-5,5,6-trimethyl-1-N-prop-1-en-2-ylheptane-1,4-diamine has a molecular weight of 268.49 g/mol, XLogP of 4.33, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-tert-butyl-5,5,6-trimethyl-1-N-prop-1-en-2-ylheptane-1,4-diamine is sourced from PubChem (CID 135280748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).