4-(3-tert-butyl-6-ethylcyclohepta-1,3,6-trien-1-yl)butan-1-amine

C17H29N — CID 134446919

IUPAC4-(3-tert-butyl-6-ethylcyclohepta-1,3,6-trien-1-yl)butan-1-amine
SMILESCCC1=CC(CCCCN)=CC(C(C)(C)C)=CC1
InChIInChI=1S/C17H29N/c1-5-14-9-10-16(17(2,3)4)13-15(12-14)8-6-7-11-18/h10,12-13H,5-9,11,18H2,1-4H3
InChIKeyPGIJOIXEMJMJHX-UHFFFAOYSA-N
MW247.43 g/mol
LogP4.75
Rot. Bonds5

About 4-(3-tert-butyl-6-ethylcyclohepta-1,3,6-trien-1-yl)butan-1-amine

4-(3-tert-butyl-6-ethylcyclohepta-1,3,6-trien-1-yl)butan-1-amine (PubChem CID 134446919) has the molecular formula C17H29N and a molecular weight of 247.43 g/mol. Its IUPAC name is 4-(3-tert-butyl-6-ethylcyclohepta-1,3,6-trien-1-yl)butan-1-amine.

Molecular Properties

Compound Name4-(3-tert-butyl-6-ethylcyclohepta-1,3,6-trien-1-yl)butan-1-amine
PubChem CID134446919
Molecular FormulaC17H29N
Molecular Weight247.43 g/mol
Exact Mass247.23
IUPAC Name4-(3-tert-butyl-6-ethylcyclohepta-1,3,6-trien-1-yl)butan-1-amine
SMILESCCC1=CC(CCCCN)=CC(C(C)(C)C)=CC1
InChIInChI=1S/C17H29N/c1-5-14-9-10-16(17(2,3)4)13-15(12-14)8-6-7-11-18/h10,12-13H,5-9,11,18H2,1-4H3
InChIKeyPGIJOIXEMJMJHX-UHFFFAOYSA-N
XLogP4.75
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.43
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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-(3-tert-butyl-6-ethylcyclohepta-1,3,6-trien-1-yl)butan-1-amine?
The IUPAC name of 4-(3-tert-butyl-6-ethylcyclohepta-1,3,6-trien-1-yl)butan-1-amine (CID 134446919) is 4-(3-tert-butyl-6-ethylcyclohepta-1,3,6-trien-1-yl)butan-1-amine.
What is the SMILES notation for 4-(3-tert-butyl-6-ethylcyclohepta-1,3,6-trien-1-yl)butan-1-amine?
The canonical SMILES for 4-(3-tert-butyl-6-ethylcyclohepta-1,3,6-trien-1-yl)butan-1-amine is CCC1=CC(CCCCN)=CC(C(C)(C)C)=CC1.
What is the InChIKey of 4-(3-tert-butyl-6-ethylcyclohepta-1,3,6-trien-1-yl)butan-1-amine?
The InChIKey is PGIJOIXEMJMJHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N/c1-5-14-9-10-16(17(2,3)4)13-15(12-14)8-6-7-11-18/h10,12-13H,5-9,11,18H2,1-4H3.
What are the key properties of 4-(3-tert-butyl-6-ethylcyclohepta-1,3,6-trien-1-yl)butan-1-amine?
4-(3-tert-butyl-6-ethylcyclohepta-1,3,6-trien-1-yl)butan-1-amine has a molecular weight of 247.43 g/mol, XLogP of 4.75, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-tert-butyl-6-ethylcyclohepta-1,3,6-trien-1-yl)butan-1-amine is sourced from PubChem (CID 134446919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).