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

C13H18N2O2 — CID 58494878

IUPACethyl 7-amino-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
SMILESCCOC(=O)N1CCc2ccc(N)cc2CC1
InChIInChI=1S/C13H18N2O2/c1-2-17-13(16)15-7-5-10-3-4-12(14)9-11(10)6-8-15/h3-4,9H,2,5-8,14H2,1H3
InChIKeyVVUUNPPHFHJGIE-UHFFFAOYSA-N
MW234.30 g/mol
LogP1.83
Rot. Bonds1

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

ethyl 7-amino-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate (PubChem CID 58494878) has the molecular formula C13H18N2O2 and a molecular weight of 234.30 g/mol. Its IUPAC name is ethyl 7-amino-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate.

Molecular Properties

Compound Nameethyl 7-amino-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
PubChem CID58494878
Molecular FormulaC13H18N2O2
Molecular Weight234.30 g/mol
Exact Mass234.14
IUPAC Nameethyl 7-amino-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
SMILESCCOC(=O)N1CCc2ccc(N)cc2CC1
InChIInChI=1S/C13H18N2O2/c1-2-17-13(16)15-7-5-10-3-4-12(14)9-11(10)6-8-15/h3-4,9H,2,5-8,14H2,1H3
InChIKeyVVUUNPPHFHJGIE-UHFFFAOYSA-N
XLogP1.83
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 7-amino-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 11402789
benzyl 7-amino-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 58015350
ethyl 7-(2-oxopropyl)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 58494890
ethyl 7-(2-amino-2-oxoethyl)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 66982292
ethyl 7-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 168897909
ethyl 4-(2,3-dihydro-1H-indene-5-carbonyl)-1,4-diazepane-1-carboxylate
CID 110808962
ethyl 7-(3-methylbut-2-enoylamino)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 66982490
tert-butyl 6-amino-3,4-dihydro-1H-isoquinoline-2-carboxylate;hydrochloride
CID 53487766
ethyl 7-amino-3,4-dihydro-2H-quinoline-1-carboxylate
CID 62265682
ethyl N-[(7-amino-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]carbamate
CID 114461753
ethyl 2,2-dimethyl-3,4,6,7,9,10-hexahydro-1H-pyrido[2,3-h][3]benzazepine-8-carboxylate
CID 70667145
ethyl 4-[(4-amino-2-bromophenyl)methyl]piperazine-1-carboxylate
CID 107876825

Frequently Asked Questions

What is the IUPAC name of ethyl 7-amino-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate?
The IUPAC name of ethyl 7-amino-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate (CID 58494878) is ethyl 7-amino-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate.
What is the SMILES notation for ethyl 7-amino-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate?
The canonical SMILES for ethyl 7-amino-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate is CCOC(=O)N1CCc2ccc(N)cc2CC1.
What is the InChIKey of ethyl 7-amino-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate?
The InChIKey is VVUUNPPHFHJGIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2/c1-2-17-13(16)15-7-5-10-3-4-12(14)9-11(10)6-8-15/h3-4,9H,2,5-8,14H2,1H3.
What are the key properties of ethyl 7-amino-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate?
ethyl 7-amino-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate has a molecular weight of 234.30 g/mol, XLogP of 1.83, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-amino-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate is sourced from PubChem (CID 58494878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).