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

C18H20N2O2 — CID 58015350

IUPACbenzyl 7-amino-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
SMILESNc1ccc2c(c1)CCN(C(=O)OCc1ccccc1)CC2
InChIInChI=1S/C18H20N2O2/c19-17-7-6-15-8-10-20(11-9-16(15)12-17)18(21)22-13-14-4-2-1-3-5-14/h1-7,12H,8-11,13,19H2
InChIKeyWVXJZLWMVFSRRP-UHFFFAOYSA-N
MW296.37 g/mol
LogP3.01
Rot. Bonds2

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

benzyl 7-amino-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate (PubChem CID 58015350) has the molecular formula C18H20N2O2 and a molecular weight of 296.37 g/mol. Its IUPAC name is benzyl 7-amino-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate.

Molecular Properties

Compound Namebenzyl 7-amino-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
PubChem CID58015350
Molecular FormulaC18H20N2O2
Molecular Weight296.37 g/mol
Exact Mass296.15
IUPAC Namebenzyl 7-amino-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
SMILESNc1ccc2c(c1)CCN(C(=O)OCc1ccccc1)CC2
InChIInChI=1S/C18H20N2O2/c19-17-7-6-15-8-10-20(11-9-16(15)12-17)18(21)22-13-14-4-2-1-3-5-14/h1-7,12H,8-11,13,19H2
InChIKeyWVXJZLWMVFSRRP-UHFFFAOYSA-N
XLogP3.01
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 53.01
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

ethyl 7-amino-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 58494878
benzyl 3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 15326864
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
benzyl 6-acetyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 133061367
benzyl aziridine-1-carboxylate;silane
CID 158496499
benzyl 7-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 84511536
benzyl 6-cyano-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 133059107
benzyl 3-amino-2-oxo-5,6,8,9-tetrahydro-1H-pyrido[2,3-d]azepine-7-carboxylate
CID 137491010
benzyl piperidine-1-carboxylate
CID 158057698
benzyl 4-(4-amino-2-fluorophenyl)piperazine-1-carboxylate
CID 24938727
benzyl 4-(4-aminophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 90182373
tert-butyl 7-amino-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 11402789

Frequently Asked Questions

What is the IUPAC name of benzyl 7-amino-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate?
The IUPAC name of benzyl 7-amino-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate (CID 58015350) is benzyl 7-amino-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate.
What is the SMILES notation for benzyl 7-amino-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate?
The canonical SMILES for benzyl 7-amino-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate is Nc1ccc2c(c1)CCN(C(=O)OCc1ccccc1)CC2.
What is the InChIKey of benzyl 7-amino-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate?
The InChIKey is WVXJZLWMVFSRRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O2/c19-17-7-6-15-8-10-20(11-9-16(15)12-17)18(21)22-13-14-4-2-1-3-5-14/h1-7,12H,8-11,13,19H2.
What are the key properties of benzyl 7-amino-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate?
benzyl 7-amino-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate has a molecular weight of 296.37 g/mol, XLogP of 3.01, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 7-amino-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate is sourced from PubChem (CID 58015350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).