tert-butyl N-[4-[(4-bromoisoquinolin-6-yl)methylamino]butyl]carbamate

C19H26BrN3O2 — CID 122457865

IUPACtert-butyl N-[4-[(4-bromoisoquinolin-6-yl)methylamino]butyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCCNCc1ccc2cncc(Br)c2c1
InChIInChI=1S/C19H26BrN3O2/c1-19(2,3)25-18(24)23-9-5-4-8-21-11-14-6-7-15-12-22-13-17(20)16(15)10-14/h6-7,10,12-13,21H,4-5,8-9,11H2,1-3H3,(H,23,24)
InChIKeyYODIFNHMKWVQGA-UHFFFAOYSA-N
MW408.34 g/mol
LogP4.39
Rot. Bonds7

About tert-butyl N-[4-[(4-bromoisoquinolin-6-yl)methylamino]butyl]carbamate

tert-butyl N-[4-[(4-bromoisoquinolin-6-yl)methylamino]butyl]carbamate (PubChem CID 122457865) has the molecular formula C19H26BrN3O2 and a molecular weight of 408.34 g/mol. Its IUPAC name is tert-butyl N-[4-[(4-bromoisoquinolin-6-yl)methylamino]butyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[(4-bromoisoquinolin-6-yl)methylamino]butyl]carbamate
PubChem CID122457865
Molecular FormulaC19H26BrN3O2
Molecular Weight408.34 g/mol
Exact Mass407.12
IUPAC Nametert-butyl N-[4-[(4-bromoisoquinolin-6-yl)methylamino]butyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCCNCc1ccc2cncc(Br)c2c1
InChIInChI=1S/C19H26BrN3O2/c1-19(2,3)25-18(24)23-9-5-4-8-21-11-14-6-7-15-12-22-13-17(20)16(15)10-14/h6-7,10,12-13,21H,4-5,8-9,11H2,1-3H3,(H,23,24)
InChIKeyYODIFNHMKWVQGA-UHFFFAOYSA-N
XLogP4.39
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.34
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[2-[(3-bromo-4-hydroxyphenyl)methylamino]ethyl]carbamate
CID 103778467
tert-butyl N-[6-(benzylamino)hexyl]carbamate
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methyl 3-(4-bromoisoquinolin-6-yl)-2,2-dimethylpropanoate
CID 122582153
methyl 4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]methyl]benzoate
CID 67163687
tert-butyl N-[2-(pyrimidin-5-ylmethylamino)ethyl]carbamate
CID 103740122
tert-butyl N-[(E)-4-[(5-bromo-3-pyridinyl)methylamino]but-2-enyl]carbamate
CID 107253146
4-bromoisoquinoline;tert-butyl N-(3-isoquinolin-4-ylprop-2-ynyl)carbamate;tert-butyl N-prop-2-ynylcarbamate
CID 162040709
5-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]methyl]furan-2-carboxylic acid
CID 107241247
4-bromo-6-(bromomethyl)isoquinoline;tert-butyl 5-[(4-bromoisoquinolin-6-yl)methoxy]pentanoate;tert-butyl 5-hydroxypentanoate
CID 159245602
tert-butyl N-[3-(1,3-thiazol-5-ylmethylamino)propyl]carbamate
CID 115732318
tert-butyl N-[6-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexylamino]hexyl]carbamate
CID 15570048
tert-butyl N-[4-(pyridin-2-ylmethylamino)butyl]carbamate
CID 142416682

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[(4-bromoisoquinolin-6-yl)methylamino]butyl]carbamate?
The IUPAC name of tert-butyl N-[4-[(4-bromoisoquinolin-6-yl)methylamino]butyl]carbamate (CID 122457865) is tert-butyl N-[4-[(4-bromoisoquinolin-6-yl)methylamino]butyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[(4-bromoisoquinolin-6-yl)methylamino]butyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[(4-bromoisoquinolin-6-yl)methylamino]butyl]carbamate is CC(C)(C)OC(=O)NCCCCNCc1ccc2cncc(Br)c2c1.
What is the InChIKey of tert-butyl N-[4-[(4-bromoisoquinolin-6-yl)methylamino]butyl]carbamate?
The InChIKey is YODIFNHMKWVQGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26BrN3O2/c1-19(2,3)25-18(24)23-9-5-4-8-21-11-14-6-7-15-12-22-13-17(20)16(15)10-14/h6-7,10,12-13,21H,4-5,8-9,11H2,1-3H3,(H,23,24).
What are the key properties of tert-butyl N-[4-[(4-bromoisoquinolin-6-yl)methylamino]butyl]carbamate?
tert-butyl N-[4-[(4-bromoisoquinolin-6-yl)methylamino]butyl]carbamate has a molecular weight of 408.34 g/mol, XLogP of 4.39, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[(4-bromoisoquinolin-6-yl)methylamino]butyl]carbamate is sourced from PubChem (CID 122457865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).