N-tert-butyl-4-methyl-7-(oxolan-2-yl)hept-3-en-1-amine

C16H31NO — CID 79606887

IUPACN-tert-butyl-4-methyl-7-(oxolan-2-yl)hept-3-en-1-amine
SMILESCC(=CCCNC(C)(C)C)CCCC1CCCO1
InChIInChI=1S/C16H31NO/c1-14(9-6-12-17-16(2,3)4)8-5-10-15-11-7-13-18-15/h9,15,17H,5-8,10-13H2,1-4H3
InChIKeyOXZQMLAJNJKCCH-UHFFFAOYSA-N
MW253.43 g/mol
LogP4.06
Rot. Bonds7

About N-tert-butyl-4-methyl-7-(oxolan-2-yl)hept-3-en-1-amine

N-tert-butyl-4-methyl-7-(oxolan-2-yl)hept-3-en-1-amine (PubChem CID 79606887) has the molecular formula C16H31NO and a molecular weight of 253.43 g/mol. Its IUPAC name is N-tert-butyl-4-methyl-7-(oxolan-2-yl)hept-3-en-1-amine.

Molecular Properties

Compound NameN-tert-butyl-4-methyl-7-(oxolan-2-yl)hept-3-en-1-amine
PubChem CID79606887
Molecular FormulaC16H31NO
Molecular Weight253.43 g/mol
Exact Mass253.24
IUPAC NameN-tert-butyl-4-methyl-7-(oxolan-2-yl)hept-3-en-1-amine
SMILESCC(=CCCNC(C)(C)C)CCCC1CCCO1
InChIInChI=1S/C16H31NO/c1-14(9-6-12-17-16(2,3)4)8-5-10-15-11-7-13-18-15/h9,15,17H,5-8,10-13H2,1-4H3
InChIKeyOXZQMLAJNJKCCH-UHFFFAOYSA-N
XLogP4.06
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.43
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-4-methyl-7-(oxolan-2-yl)hept-3-en-1-amine?
The IUPAC name of N-tert-butyl-4-methyl-7-(oxolan-2-yl)hept-3-en-1-amine (CID 79606887) is N-tert-butyl-4-methyl-7-(oxolan-2-yl)hept-3-en-1-amine.
What is the SMILES notation for N-tert-butyl-4-methyl-7-(oxolan-2-yl)hept-3-en-1-amine?
The canonical SMILES for N-tert-butyl-4-methyl-7-(oxolan-2-yl)hept-3-en-1-amine is CC(=CCCNC(C)(C)C)CCCC1CCCO1.
What is the InChIKey of N-tert-butyl-4-methyl-7-(oxolan-2-yl)hept-3-en-1-amine?
The InChIKey is OXZQMLAJNJKCCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31NO/c1-14(9-6-12-17-16(2,3)4)8-5-10-15-11-7-13-18-15/h9,15,17H,5-8,10-13H2,1-4H3.
What are the key properties of N-tert-butyl-4-methyl-7-(oxolan-2-yl)hept-3-en-1-amine?
N-tert-butyl-4-methyl-7-(oxolan-2-yl)hept-3-en-1-amine has a molecular weight of 253.43 g/mol, XLogP of 4.06, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-4-methyl-7-(oxolan-2-yl)hept-3-en-1-amine is sourced from PubChem (CID 79606887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).