tert-butyl N-[2-[(2-bromoacridin-9-yl)methylamino]ethyl]carbamate

C21H24BrN3O2 — CID 171793382

IUPACtert-butyl N-[2-[(2-bromoacridin-9-yl)methylamino]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCNCc1c2ccccc2nc2ccc(Br)cc12
InChIInChI=1S/C21H24BrN3O2/c1-21(2,3)27-20(26)24-11-10-23-13-17-15-6-4-5-7-18(15)25-19-9-8-14(22)12-16(17)19/h4-9,12,23H,10-11,13H2,1-3H3,(H,24,26)
InChIKeyVVYGTVOLNMZXPF-UHFFFAOYSA-N
MW430.35 g/mol
LogP4.76
Rot. Bonds5

About tert-butyl N-[2-[(2-bromoacridin-9-yl)methylamino]ethyl]carbamate

tert-butyl N-[2-[(2-bromoacridin-9-yl)methylamino]ethyl]carbamate (PubChem CID 171793382) has the molecular formula C21H24BrN3O2 and a molecular weight of 430.35 g/mol. Its IUPAC name is tert-butyl N-[2-[(2-bromoacridin-9-yl)methylamino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[(2-bromoacridin-9-yl)methylamino]ethyl]carbamate
PubChem CID171793382
Molecular FormulaC21H24BrN3O2
Molecular Weight430.35 g/mol
Exact Mass429.11
IUPAC Nametert-butyl N-[2-[(2-bromoacridin-9-yl)methylamino]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCNCc1c2ccccc2nc2ccc(Br)cc12
InChIInChI=1S/C21H24BrN3O2/c1-21(2,3)27-20(26)24-11-10-23-13-17-15-6-4-5-7-18(15)25-19-9-8-14(22)12-16(17)19/h4-9,12,23H,10-11,13H2,1-3H3,(H,24,26)
InChIKeyVVYGTVOLNMZXPF-UHFFFAOYSA-N
XLogP4.76
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.35
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[(2-bromoacridin-9-yl)methylamino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[(2-bromoacridin-9-yl)methylamino]ethyl]carbamate (CID 171793382) is tert-butyl N-[2-[(2-bromoacridin-9-yl)methylamino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[(2-bromoacridin-9-yl)methylamino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[(2-bromoacridin-9-yl)methylamino]ethyl]carbamate is CC(C)(C)OC(=O)NCCNCc1c2ccccc2nc2ccc(Br)cc12.
What is the InChIKey of tert-butyl N-[2-[(2-bromoacridin-9-yl)methylamino]ethyl]carbamate?
The InChIKey is VVYGTVOLNMZXPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24BrN3O2/c1-21(2,3)27-20(26)24-11-10-23-13-17-15-6-4-5-7-18(15)25-19-9-8-14(22)12-16(17)19/h4-9,12,23H,10-11,13H2,1-3H3,(H,24,26).
What are the key properties of tert-butyl N-[2-[(2-bromoacridin-9-yl)methylamino]ethyl]carbamate?
tert-butyl N-[2-[(2-bromoacridin-9-yl)methylamino]ethyl]carbamate has a molecular weight of 430.35 g/mol, XLogP of 4.76, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[(2-bromoacridin-9-yl)methylamino]ethyl]carbamate is sourced from PubChem (CID 171793382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).