tert-butyl 7-amino-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate

C15H22N2O2 — CID 11402789

IUPACtert-butyl 7-amino-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2ccc(N)cc2CC1
InChIInChI=1S/C15H22N2O2/c1-15(2,3)19-14(18)17-8-6-11-4-5-13(16)10-12(11)7-9-17/h4-5,10H,6-9,16H2,1-3H3
InChIKeyPNIRXSPRJRSPJH-UHFFFAOYSA-N
MW262.35 g/mol
LogP2.60
Rot. Bonds

About tert-butyl 7-amino-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate

tert-butyl 7-amino-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate (PubChem CID 11402789) has the molecular formula C15H22N2O2 and a molecular weight of 262.35 g/mol. Its IUPAC name is tert-butyl 7-amino-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-amino-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
PubChem CID11402789
Molecular FormulaC15H22N2O2
Molecular Weight262.35 g/mol
Exact Mass262.17
IUPAC Nametert-butyl 7-amino-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2ccc(N)cc2CC1
InChIInChI=1S/C15H22N2O2/c1-15(2,3)19-14(18)17-8-6-11-4-5-13(16)10-12(11)7-9-17/h4-5,10H,6-9,16H2,1-3H3
InChIKeyPNIRXSPRJRSPJH-UHFFFAOYSA-N
XLogP2.60
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 ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze tert-butyl 7-amino-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 6-amino-3,4-dihydro-1H-isoquinoline-2-carboxylate;hydrochloride
CID 53487766
3-[(2-methylpropan-2-yl)oxycarbonyl]-1,2,4,5-tetrahydro-3-benzazepine-7-carboxylic acid
CID 19381592
tert-butyl 7-acetyl-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 18173273
ethyl 7-amino-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 58494878
tert-butyl 7-formyl-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 58277799
tert-butyl 4-[(2S)-5-amino-2,3-dihydro-1H-inden-2-yl]piperazine-1-carboxylate
CID 129390096
2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-6-carboxylic acid
CID 11357887
tert-butyl 7-isocyanato-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 169354113
tert-butyl 6-[(4-aminophenyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 90105359
tert-butyl 7-(2-hydroxyethylamino)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 18943683
tert-butyl 4-[[(7-amino-1,2,3,4-tetrahydronaphthalen-2-yl)-methylamino]methyl]piperidine-1-carboxylate;ethane
CID 142248599
tert-butyl 7-[[amino-(diaminomethylideneamino)methylidene]amino]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 168603963

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-amino-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate?
The IUPAC name of tert-butyl 7-amino-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate (CID 11402789) is tert-butyl 7-amino-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate.
What is the SMILES notation for tert-butyl 7-amino-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate?
The canonical SMILES for tert-butyl 7-amino-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate is CC(C)(C)OC(=O)N1CCc2ccc(N)cc2CC1.
What is the InChIKey of tert-butyl 7-amino-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate?
The InChIKey is PNIRXSPRJRSPJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O2/c1-15(2,3)19-14(18)17-8-6-11-4-5-13(16)10-12(11)7-9-17/h4-5,10H,6-9,16H2,1-3H3.
What are the key properties of tert-butyl 7-amino-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate?
tert-butyl 7-amino-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate has a molecular weight of 262.35 g/mol, XLogP of 2.60, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-amino-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate is sourced from PubChem (CID 11402789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).