propan-2-yl 5-amino-8-chloro-2,3,4,5-tetrahydro-1-benzazepine-1-carboxylate

C14H19ClN2O2 — CID 68680258

IUPACpropan-2-yl 5-amino-8-chloro-2,3,4,5-tetrahydro-1-benzazepine-1-carboxylate
SMILESCC(C)OC(=O)N1CCCC(N)c2ccc(Cl)cc21
InChIInChI=1S/C14H19ClN2O2/c1-9(2)19-14(18)17-7-3-4-12(16)11-6-5-10(15)8-13(11)17/h5-6,8-9,12H,3-4,7,16H2,1-2H3
InChIKeySTWOYPNGBIGVID-UHFFFAOYSA-N
MW282.77 g/mol
LogP3.48
Rot. Bonds1

About propan-2-yl 5-amino-8-chloro-2,3,4,5-tetrahydro-1-benzazepine-1-carboxylate

propan-2-yl 5-amino-8-chloro-2,3,4,5-tetrahydro-1-benzazepine-1-carboxylate (PubChem CID 68680258) has the molecular formula C14H19ClN2O2 and a molecular weight of 282.77 g/mol. Its IUPAC name is propan-2-yl 5-amino-8-chloro-2,3,4,5-tetrahydro-1-benzazepine-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 5-amino-8-chloro-2,3,4,5-tetrahydro-1-benzazepine-1-carboxylate
PubChem CID68680258
Molecular FormulaC14H19ClN2O2
Molecular Weight282.77 g/mol
Exact Mass282.11
IUPAC Namepropan-2-yl 5-amino-8-chloro-2,3,4,5-tetrahydro-1-benzazepine-1-carboxylate
SMILESCC(C)OC(=O)N1CCCC(N)c2ccc(Cl)cc21
InChIInChI=1S/C14H19ClN2O2/c1-9(2)19-14(18)17-7-3-4-12(16)11-6-5-10(15)8-13(11)17/h5-6,8-9,12H,3-4,7,16H2,1-2H3
InChIKeySTWOYPNGBIGVID-UHFFFAOYSA-N
XLogP3.48
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.77
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 5-amino-8-chloro-2,3,4,5-tetrahydro-1-benzazepine-1-carboxylate?
The IUPAC name of propan-2-yl 5-amino-8-chloro-2,3,4,5-tetrahydro-1-benzazepine-1-carboxylate (CID 68680258) is propan-2-yl 5-amino-8-chloro-2,3,4,5-tetrahydro-1-benzazepine-1-carboxylate.
What is the SMILES notation for propan-2-yl 5-amino-8-chloro-2,3,4,5-tetrahydro-1-benzazepine-1-carboxylate?
The canonical SMILES for propan-2-yl 5-amino-8-chloro-2,3,4,5-tetrahydro-1-benzazepine-1-carboxylate is CC(C)OC(=O)N1CCCC(N)c2ccc(Cl)cc21.
What is the InChIKey of propan-2-yl 5-amino-8-chloro-2,3,4,5-tetrahydro-1-benzazepine-1-carboxylate?
The InChIKey is STWOYPNGBIGVID-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2O2/c1-9(2)19-14(18)17-7-3-4-12(16)11-6-5-10(15)8-13(11)17/h5-6,8-9,12H,3-4,7,16H2,1-2H3.
What are the key properties of propan-2-yl 5-amino-8-chloro-2,3,4,5-tetrahydro-1-benzazepine-1-carboxylate?
propan-2-yl 5-amino-8-chloro-2,3,4,5-tetrahydro-1-benzazepine-1-carboxylate has a molecular weight of 282.77 g/mol, XLogP of 3.48, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 5-amino-8-chloro-2,3,4,5-tetrahydro-1-benzazepine-1-carboxylate is sourced from PubChem (CID 68680258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).