tert-butyl 5-amino-2,3,4,5-tetrahydro-1-benzazepine-1-carboxylate

C15H22N2O2 — CID 2756551

IUPACtert-butyl 5-amino-2,3,4,5-tetrahydro-1-benzazepine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(N)c2ccccc21
InChIInChI=1S/C15H22N2O2/c1-15(2,3)19-14(18)17-10-6-8-12(16)11-7-4-5-9-13(11)17/h4-5,7,9,12H,6,8,10,16H2,1-3H3
InChIKeyZSFIRJQRHJSLSZ-UHFFFAOYSA-N
MW262.35 g/mol
LogP3.22
Rot. Bonds

About tert-butyl 5-amino-2,3,4,5-tetrahydro-1-benzazepine-1-carboxylate

tert-butyl 5-amino-2,3,4,5-tetrahydro-1-benzazepine-1-carboxylate (PubChem CID 2756551) has the molecular formula C15H22N2O2 and a molecular weight of 262.35 g/mol. Its IUPAC name is tert-butyl 5-amino-2,3,4,5-tetrahydro-1-benzazepine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-amino-2,3,4,5-tetrahydro-1-benzazepine-1-carboxylate
PubChem CID2756551
Molecular FormulaC15H22N2O2
Molecular Weight262.35 g/mol
Exact Mass262.17
IUPAC Nametert-butyl 5-amino-2,3,4,5-tetrahydro-1-benzazepine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(N)c2ccccc21
InChIInChI=1S/C15H22N2O2/c1-15(2,3)19-14(18)17-10-6-8-12(16)11-7-4-5-9-13(11)17/h4-5,7,9,12H,6,8,10,16H2,1-3H3
InChIKeyZSFIRJQRHJSLSZ-UHFFFAOYSA-N
XLogP3.22
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-amino-2,3,4,5-tetrahydro-1-benzazepine-1-carboxylate?
The IUPAC name of tert-butyl 5-amino-2,3,4,5-tetrahydro-1-benzazepine-1-carboxylate (CID 2756551) is tert-butyl 5-amino-2,3,4,5-tetrahydro-1-benzazepine-1-carboxylate.
What is the SMILES notation for tert-butyl 5-amino-2,3,4,5-tetrahydro-1-benzazepine-1-carboxylate?
The canonical SMILES for tert-butyl 5-amino-2,3,4,5-tetrahydro-1-benzazepine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC(N)c2ccccc21.
What is the InChIKey of tert-butyl 5-amino-2,3,4,5-tetrahydro-1-benzazepine-1-carboxylate?
The InChIKey is ZSFIRJQRHJSLSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O2/c1-15(2,3)19-14(18)17-10-6-8-12(16)11-7-4-5-9-13(11)17/h4-5,7,9,12H,6,8,10,16H2,1-3H3.
What are the key properties of tert-butyl 5-amino-2,3,4,5-tetrahydro-1-benzazepine-1-carboxylate?
tert-butyl 5-amino-2,3,4,5-tetrahydro-1-benzazepine-1-carboxylate has a molecular weight of 262.35 g/mol, XLogP of 3.22, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-amino-2,3,4,5-tetrahydro-1-benzazepine-1-carboxylate is sourced from PubChem (CID 2756551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).