7-tert-butyl-1,2,4,5-tetrahydro-3-benzoxepin-5-amine

C14H21NO — CID 62737107

IUPAC7-tert-butyl-1,2,4,5-tetrahydro-3-benzoxepin-5-amine
SMILESCC(C)(C)c1ccc2c(c1)C(N)COCC2
InChIInChI=1S/C14H21NO/c1-14(2,3)11-5-4-10-6-7-16-9-13(15)12(10)8-11/h4-5,8,13H,6-7,9,15H2,1-3H3
InChIKeyJVHYXNWKLGKCMN-UHFFFAOYSA-N
MW219.33 g/mol
LogP2.56
Rot. Bonds

About 7-tert-butyl-1,2,4,5-tetrahydro-3-benzoxepin-5-amine

7-tert-butyl-1,2,4,5-tetrahydro-3-benzoxepin-5-amine (PubChem CID 62737107) has the molecular formula C14H21NO and a molecular weight of 219.33 g/mol. Its IUPAC name is 7-tert-butyl-1,2,4,5-tetrahydro-3-benzoxepin-5-amine.

Molecular Properties

Compound Name7-tert-butyl-1,2,4,5-tetrahydro-3-benzoxepin-5-amine
PubChem CID62737107
Molecular FormulaC14H21NO
Molecular Weight219.33 g/mol
Exact Mass219.16
IUPAC Name7-tert-butyl-1,2,4,5-tetrahydro-3-benzoxepin-5-amine
SMILESCC(C)(C)c1ccc2c(c1)C(N)COCC2
InChIInChI=1S/C14H21NO/c1-14(2,3)11-5-4-10-6-7-16-9-13(15)12(10)8-11/h4-5,8,13H,6-7,9,15H2,1-3H3
InChIKeyJVHYXNWKLGKCMN-UHFFFAOYSA-N
XLogP2.56
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.33
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7-tert-butyl-1,2,4,5-tetrahydro-3-benzoxepin-5-amine?
The IUPAC name of 7-tert-butyl-1,2,4,5-tetrahydro-3-benzoxepin-5-amine (CID 62737107) is 7-tert-butyl-1,2,4,5-tetrahydro-3-benzoxepin-5-amine.
What is the SMILES notation for 7-tert-butyl-1,2,4,5-tetrahydro-3-benzoxepin-5-amine?
The canonical SMILES for 7-tert-butyl-1,2,4,5-tetrahydro-3-benzoxepin-5-amine is CC(C)(C)c1ccc2c(c1)C(N)COCC2.
What is the InChIKey of 7-tert-butyl-1,2,4,5-tetrahydro-3-benzoxepin-5-amine?
The InChIKey is JVHYXNWKLGKCMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO/c1-14(2,3)11-5-4-10-6-7-16-9-13(15)12(10)8-11/h4-5,8,13H,6-7,9,15H2,1-3H3.
What are the key properties of 7-tert-butyl-1,2,4,5-tetrahydro-3-benzoxepin-5-amine?
7-tert-butyl-1,2,4,5-tetrahydro-3-benzoxepin-5-amine has a molecular weight of 219.33 g/mol, XLogP of 2.56, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-tert-butyl-1,2,4,5-tetrahydro-3-benzoxepin-5-amine is sourced from PubChem (CID 62737107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).