(2S)-2-[[[(1S)-1-bromo-4-methyl-1,2-dihydroisoquinolin-3-yl]amino]methyl]cyclohexan-1-one

C17H21BrN2O — CID 6919607

IUPAC(2S)-2-[[[(1S)-1-bromo-4-methyl-1,2-dihydroisoquinolin-3-yl]amino]methyl]cyclohexan-1-one
SMILESCC1=C(NC[C@@H]2CCCCC2=O)N[C@@H](Br)c2ccccc21
InChIInChI=1S/C17H21BrN2O/c1-11-13-7-3-4-8-14(13)16(18)20-17(11)19-10-12-6-2-5-9-15(12)21/h3-4,7-8,12,16,19-20H,2,5-6,9-10H2,1H3/t12-,16+/m0/s1
InChIKeyMOMFUOHNHIWUAZ-BLLLJJGKSA-N
MW349.27 g/mol
LogP3.72
Rot. Bonds3

About (2S)-2-[[[(1S)-1-bromo-4-methyl-1,2-dihydroisoquinolin-3-yl]amino]methyl]cyclohexan-1-one

(2S)-2-[[[(1S)-1-bromo-4-methyl-1,2-dihydroisoquinolin-3-yl]amino]methyl]cyclohexan-1-one (PubChem CID 6919607) has the molecular formula C17H21BrN2O and a molecular weight of 349.27 g/mol. Its IUPAC name is (2S)-2-[[[(1S)-1-bromo-4-methyl-1,2-dihydroisoquinolin-3-yl]amino]methyl]cyclohexan-1-one.

Molecular Properties

Compound Name(2S)-2-[[[(1S)-1-bromo-4-methyl-1,2-dihydroisoquinolin-3-yl]amino]methyl]cyclohexan-1-one
PubChem CID6919607
Molecular FormulaC17H21BrN2O
Molecular Weight349.27 g/mol
Exact Mass348.08
IUPAC Name(2S)-2-[[[(1S)-1-bromo-4-methyl-1,2-dihydroisoquinolin-3-yl]amino]methyl]cyclohexan-1-one
SMILESCC1=C(NC[C@@H]2CCCCC2=O)N[C@@H](Br)c2ccccc21
InChIInChI=1S/C17H21BrN2O/c1-11-13-7-3-4-8-14(13)16(18)20-17(11)19-10-12-6-2-5-9-15(12)21/h3-4,7-8,12,16,19-20H,2,5-6,9-10H2,1H3/t12-,16+/m0/s1
InChIKeyMOMFUOHNHIWUAZ-BLLLJJGKSA-N
XLogP3.72
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.27
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[[(1S)-1-bromo-4-methyl-1,2-dihydroisoquinolin-3-yl]amino]methyl]cyclohexan-1-one?
The IUPAC name of (2S)-2-[[[(1S)-1-bromo-4-methyl-1,2-dihydroisoquinolin-3-yl]amino]methyl]cyclohexan-1-one (CID 6919607) is (2S)-2-[[[(1S)-1-bromo-4-methyl-1,2-dihydroisoquinolin-3-yl]amino]methyl]cyclohexan-1-one.
What is the SMILES notation for (2S)-2-[[[(1S)-1-bromo-4-methyl-1,2-dihydroisoquinolin-3-yl]amino]methyl]cyclohexan-1-one?
The canonical SMILES for (2S)-2-[[[(1S)-1-bromo-4-methyl-1,2-dihydroisoquinolin-3-yl]amino]methyl]cyclohexan-1-one is CC1=C(NC[C@@H]2CCCCC2=O)N[C@@H](Br)c2ccccc21.
What is the InChIKey of (2S)-2-[[[(1S)-1-bromo-4-methyl-1,2-dihydroisoquinolin-3-yl]amino]methyl]cyclohexan-1-one?
The InChIKey is MOMFUOHNHIWUAZ-BLLLJJGKSA-N. The full InChI is InChI=1S/C17H21BrN2O/c1-11-13-7-3-4-8-14(13)16(18)20-17(11)19-10-12-6-2-5-9-15(12)21/h3-4,7-8,12,16,19-20H,2,5-6,9-10H2,1H3/t12-,16+/m0/s1.
What are the key properties of (2S)-2-[[[(1S)-1-bromo-4-methyl-1,2-dihydroisoquinolin-3-yl]amino]methyl]cyclohexan-1-one?
(2S)-2-[[[(1S)-1-bromo-4-methyl-1,2-dihydroisoquinolin-3-yl]amino]methyl]cyclohexan-1-one has a molecular weight of 349.27 g/mol, XLogP of 3.72, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[[(1S)-1-bromo-4-methyl-1,2-dihydroisoquinolin-3-yl]amino]methyl]cyclohexan-1-one is sourced from PubChem (CID 6919607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).