4-tert-butyl-N-ethoxycycloheptan-1-amine

C13H27NO — CID 82706330

IUPAC4-tert-butyl-N-ethoxycycloheptan-1-amine
SMILESCCONC1CCCC(C(C)(C)C)CC1
InChIInChI=1S/C13H27NO/c1-5-15-14-12-8-6-7-11(9-10-12)13(2,3)4/h11-12,14H,5-10H2,1-4H3
InChIKeyUBWMLAMQFUKHCB-UHFFFAOYSA-N
MW213.36 g/mol
LogP3.52
Rot. Bonds3

About 4-tert-butyl-N-ethoxycycloheptan-1-amine

4-tert-butyl-N-ethoxycycloheptan-1-amine (PubChem CID 82706330) has the molecular formula C13H27NO and a molecular weight of 213.36 g/mol. Its IUPAC name is 4-tert-butyl-N-ethoxycycloheptan-1-amine.

Molecular Properties

Compound Name4-tert-butyl-N-ethoxycycloheptan-1-amine
PubChem CID82706330
Molecular FormulaC13H27NO
Molecular Weight213.36 g/mol
Exact Mass213.21
IUPAC Name4-tert-butyl-N-ethoxycycloheptan-1-amine
SMILESCCONC1CCCC(C(C)(C)C)CC1
InChIInChI=1S/C13H27NO/c1-5-15-14-12-8-6-7-11(9-10-12)13(2,3)4/h11-12,14H,5-10H2,1-4H3
InChIKeyUBWMLAMQFUKHCB-UHFFFAOYSA-N
XLogP3.52
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.36
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-ethoxycycloheptan-1-amine?
The IUPAC name of 4-tert-butyl-N-ethoxycycloheptan-1-amine (CID 82706330) is 4-tert-butyl-N-ethoxycycloheptan-1-amine.
What is the SMILES notation for 4-tert-butyl-N-ethoxycycloheptan-1-amine?
The canonical SMILES for 4-tert-butyl-N-ethoxycycloheptan-1-amine is CCONC1CCCC(C(C)(C)C)CC1.
What is the InChIKey of 4-tert-butyl-N-ethoxycycloheptan-1-amine?
The InChIKey is UBWMLAMQFUKHCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27NO/c1-5-15-14-12-8-6-7-11(9-10-12)13(2,3)4/h11-12,14H,5-10H2,1-4H3.
What are the key properties of 4-tert-butyl-N-ethoxycycloheptan-1-amine?
4-tert-butyl-N-ethoxycycloheptan-1-amine has a molecular weight of 213.36 g/mol, XLogP of 3.52, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-ethoxycycloheptan-1-amine is sourced from PubChem (CID 82706330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).