tert-butyl 2-[2-[(5-bromo-3-pyridinyl)amino]propyl]azepane-1-carboxylate

C19H30BrN3O2 — CID 114222267

IUPACtert-butyl 2-[2-[(5-bromo-3-pyridinyl)amino]propyl]azepane-1-carboxylate
SMILESCC(CC1CCCCCN1C(=O)OC(C)(C)C)Nc1cncc(Br)c1
InChIInChI=1S/C19H30BrN3O2/c1-14(22-16-11-15(20)12-21-13-16)10-17-8-6-5-7-9-23(17)18(24)25-19(2,3)4/h11-14,17,22H,5-10H2,1-4H3
InChIKeyUNJYESULDLTHOW-UHFFFAOYSA-N
MW412.37 g/mol
LogP5.21
Rot. Bonds4

About tert-butyl 2-[2-[(5-bromo-3-pyridinyl)amino]propyl]azepane-1-carboxylate

tert-butyl 2-[2-[(5-bromo-3-pyridinyl)amino]propyl]azepane-1-carboxylate (PubChem CID 114222267) has the molecular formula C19H30BrN3O2 and a molecular weight of 412.37 g/mol. Its IUPAC name is tert-butyl 2-[2-[(5-bromo-3-pyridinyl)amino]propyl]azepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[2-[(5-bromo-3-pyridinyl)amino]propyl]azepane-1-carboxylate
PubChem CID114222267
Molecular FormulaC19H30BrN3O2
Molecular Weight412.37 g/mol
Exact Mass411.15
IUPAC Nametert-butyl 2-[2-[(5-bromo-3-pyridinyl)amino]propyl]azepane-1-carboxylate
SMILESCC(CC1CCCCCN1C(=O)OC(C)(C)C)Nc1cncc(Br)c1
InChIInChI=1S/C19H30BrN3O2/c1-14(22-16-11-15(20)12-21-13-16)10-17-8-6-5-7-9-23(17)18(24)25-19(2,3)4/h11-14,17,22H,5-10H2,1-4H3
InChIKeyUNJYESULDLTHOW-UHFFFAOYSA-N
XLogP5.21
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.37
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 2-[2-(3-methylanilino)propyl]piperidine-1-carboxylate
CID 113248664
tert-butyl (2R)-2-[2-[(5-bromo-3-pyridinyl)amino]ethyl]azetidine-1-carboxylate
CID 70231955
tert-butyl 2-[2-(hydroxyamino)propyl]piperidine-1-carboxylate
CID 82687309
tert-butyl 2-[2-[(4-methyl-3-pyridinyl)amino]propyl]pyrrolidine-1-carboxylate
CID 103723704
tert-butyl (2R)-2-[(5-bromo-3-pyridinyl)oxymethyl]pyrrolidine-1-carboxylate
CID 15480236
tert-butyl (2S)-2-[(5-bromo-3-pyridinyl)carbamoyl]pyrrolidine-1-carboxylate
CID 155715861
tert-butyl 2-[2-(3-methylbutan-2-ylamino)propyl]piperidine-1-carboxylate
CID 103723941
tert-butyl 2-[2-(1-methoxypropan-2-ylamino)propyl]azepane-1-carboxylate
CID 103724545
tert-butyl 2-[2-[1-(dimethylamino)propan-2-ylamino]propyl]piperidine-1-carboxylate
CID 103879002
tert-butyl 2-(2-aminopropyl)piperidine-1-carboxylate
CID 79549369
tert-butyl 2-[2-(2-methylanilino)propyl]pyrrolidine-1-carboxylate
CID 103723577
tert-butyl 2-[2-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]propyl]piperidine-1-carboxylate
CID 103723958

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-[(5-bromo-3-pyridinyl)amino]propyl]azepane-1-carboxylate?
The IUPAC name of tert-butyl 2-[2-[(5-bromo-3-pyridinyl)amino]propyl]azepane-1-carboxylate (CID 114222267) is tert-butyl 2-[2-[(5-bromo-3-pyridinyl)amino]propyl]azepane-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[2-[(5-bromo-3-pyridinyl)amino]propyl]azepane-1-carboxylate?
The canonical SMILES for tert-butyl 2-[2-[(5-bromo-3-pyridinyl)amino]propyl]azepane-1-carboxylate is CC(CC1CCCCCN1C(=O)OC(C)(C)C)Nc1cncc(Br)c1.
What is the InChIKey of tert-butyl 2-[2-[(5-bromo-3-pyridinyl)amino]propyl]azepane-1-carboxylate?
The InChIKey is UNJYESULDLTHOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30BrN3O2/c1-14(22-16-11-15(20)12-21-13-16)10-17-8-6-5-7-9-23(17)18(24)25-19(2,3)4/h11-14,17,22H,5-10H2,1-4H3.
What are the key properties of tert-butyl 2-[2-[(5-bromo-3-pyridinyl)amino]propyl]azepane-1-carboxylate?
tert-butyl 2-[2-[(5-bromo-3-pyridinyl)amino]propyl]azepane-1-carboxylate has a molecular weight of 412.37 g/mol, XLogP of 5.21, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-[(5-bromo-3-pyridinyl)amino]propyl]azepane-1-carboxylate is sourced from PubChem (CID 114222267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).