N-tert-butyl-4-(2-ethylcyclohexyl)but-3-en-1-amine

C16H31N — CID 115278666

IUPACN-tert-butyl-4-(2-ethylcyclohexyl)but-3-en-1-amine
SMILESCCC1CCCCC1C=CCCNC(C)(C)C
InChIInChI=1S/C16H31N/c1-5-14-10-6-7-11-15(14)12-8-9-13-17-16(2,3)4/h8,12,14-15,17H,5-7,9-11,13H2,1-4H3
InChIKeyHTGWTDSEBNUWOP-UHFFFAOYSA-N
MW237.43 g/mol
LogP4.54
Rot. Bonds5

About N-tert-butyl-4-(2-ethylcyclohexyl)but-3-en-1-amine

N-tert-butyl-4-(2-ethylcyclohexyl)but-3-en-1-amine (PubChem CID 115278666) has the molecular formula C16H31N and a molecular weight of 237.43 g/mol. Its IUPAC name is N-tert-butyl-4-(2-ethylcyclohexyl)but-3-en-1-amine.

Molecular Properties

Compound NameN-tert-butyl-4-(2-ethylcyclohexyl)but-3-en-1-amine
PubChem CID115278666
Molecular FormulaC16H31N
Molecular Weight237.43 g/mol
Exact Mass237.25
IUPAC NameN-tert-butyl-4-(2-ethylcyclohexyl)but-3-en-1-amine
SMILESCCC1CCCCC1C=CCCNC(C)(C)C
InChIInChI=1S/C16H31N/c1-5-14-10-6-7-11-15(14)12-8-9-13-17-16(2,3)4/h8,12,14-15,17H,5-7,9-11,13H2,1-4H3
InChIKeyHTGWTDSEBNUWOP-UHFFFAOYSA-N
XLogP4.54
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.43
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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-(2-ethylcyclohexyl)but-3-en-1-amine?
The IUPAC name of N-tert-butyl-4-(2-ethylcyclohexyl)but-3-en-1-amine (CID 115278666) is N-tert-butyl-4-(2-ethylcyclohexyl)but-3-en-1-amine.
What is the SMILES notation for N-tert-butyl-4-(2-ethylcyclohexyl)but-3-en-1-amine?
The canonical SMILES for N-tert-butyl-4-(2-ethylcyclohexyl)but-3-en-1-amine is CCC1CCCCC1C=CCCNC(C)(C)C.
What is the InChIKey of N-tert-butyl-4-(2-ethylcyclohexyl)but-3-en-1-amine?
The InChIKey is HTGWTDSEBNUWOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N/c1-5-14-10-6-7-11-15(14)12-8-9-13-17-16(2,3)4/h8,12,14-15,17H,5-7,9-11,13H2,1-4H3.
What are the key properties of N-tert-butyl-4-(2-ethylcyclohexyl)but-3-en-1-amine?
N-tert-butyl-4-(2-ethylcyclohexyl)but-3-en-1-amine has a molecular weight of 237.43 g/mol, XLogP of 4.54, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-4-(2-ethylcyclohexyl)but-3-en-1-amine is sourced from PubChem (CID 115278666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).