8-bromo-N-[2-(4-methylpyrazol-1-yl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine

C16H20BrN3O — CID 103871899

IUPAC8-bromo-N-[2-(4-methylpyrazol-1-yl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
SMILESCc1cnn(CCNC2CCCOc3cc(Br)ccc32)c1
InChIInChI=1S/C16H20BrN3O/c1-12-10-19-20(11-12)7-6-18-15-3-2-8-21-16-9-13(17)4-5-14(15)16/h4-5,9-11,15,18H,2-3,6-8H2,1H3
InChIKeyDGAKLNILGHQNAM-UHFFFAOYSA-N
MW350.26 g/mol
LogP3.46
Rot. Bonds4

About 8-bromo-N-[2-(4-methylpyrazol-1-yl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine

8-bromo-N-[2-(4-methylpyrazol-1-yl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine (PubChem CID 103871899) has the molecular formula C16H20BrN3O and a molecular weight of 350.26 g/mol. Its IUPAC name is 8-bromo-N-[2-(4-methylpyrazol-1-yl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine.

Molecular Properties

Compound Name8-bromo-N-[2-(4-methylpyrazol-1-yl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
PubChem CID103871899
Molecular FormulaC16H20BrN3O
Molecular Weight350.26 g/mol
Exact Mass349.08
IUPAC Name8-bromo-N-[2-(4-methylpyrazol-1-yl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
SMILESCc1cnn(CCNC2CCCOc3cc(Br)ccc32)c1
InChIInChI=1S/C16H20BrN3O/c1-12-10-19-20(11-12)7-6-18-15-3-2-8-21-16-9-13(17)4-5-14(15)16/h4-5,9-11,15,18H,2-3,6-8H2,1H3
InChIKeyDGAKLNILGHQNAM-UHFFFAOYSA-N
XLogP3.46
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.26
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 8-bromo-N-[2-(4-methylpyrazol-1-yl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine with MolForge

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Related Compounds

8-bromo-N-(3-pyrrolidin-1-ylpropyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 43768368
8-bromo-N-[2-(oxolan-2-yl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 61039503
N-(8-bromo-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-N'-ethyl-N'-methylethane-1,2-diamine
CID 62635733
6-methyl-N-[2-(4-methylpyrazol-1-yl)ethyl]-2,3-dihydro-1H-inden-1-amine
CID 103872004
5-[(8-bromo-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]pentan-2-ol
CID 107270452
8-bromo-N-[(1-methylimidazol-2-yl)methyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 63292506
8-bromo-N-[3-(2-methoxyethoxy)propyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 43770928
8-bromo-N-[(2,2,3,3-tetramethylcyclopropyl)methyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 79352347
8-bromo-N-(3-methylbut-2-enyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 106180258
methyl 4-[(8-bromo-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]butanoate
CID 60782385
8-bromo-N-[(4-chlorophenyl)methyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 43772106
8-methyl-N-propyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 79983235

Frequently Asked Questions

What is the IUPAC name of 8-bromo-N-[2-(4-methylpyrazol-1-yl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
The IUPAC name of 8-bromo-N-[2-(4-methylpyrazol-1-yl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine (CID 103871899) is 8-bromo-N-[2-(4-methylpyrazol-1-yl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine.
What is the SMILES notation for 8-bromo-N-[2-(4-methylpyrazol-1-yl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
The canonical SMILES for 8-bromo-N-[2-(4-methylpyrazol-1-yl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine is Cc1cnn(CCNC2CCCOc3cc(Br)ccc32)c1.
What is the InChIKey of 8-bromo-N-[2-(4-methylpyrazol-1-yl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
The InChIKey is DGAKLNILGHQNAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrN3O/c1-12-10-19-20(11-12)7-6-18-15-3-2-8-21-16-9-13(17)4-5-14(15)16/h4-5,9-11,15,18H,2-3,6-8H2,1H3.
What are the key properties of 8-bromo-N-[2-(4-methylpyrazol-1-yl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
8-bromo-N-[2-(4-methylpyrazol-1-yl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine has a molecular weight of 350.26 g/mol, XLogP of 3.46, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-N-[2-(4-methylpyrazol-1-yl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine is sourced from PubChem (CID 103871899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).