N-(3-bromo-5-methylphenyl)-1,2,3,4-tetrahydroisoquinoline-1-carboxamide

C17H17BrN2O — CID 107583487

IUPACN-(3-bromo-5-methylphenyl)-1,2,3,4-tetrahydroisoquinoline-1-carboxamide
SMILESCc1cc(Br)cc(NC(=O)C2NCCc3ccccc32)c1
InChIInChI=1S/C17H17BrN2O/c1-11-8-13(18)10-14(9-11)20-17(21)16-15-5-3-2-4-12(15)6-7-19-16/h2-5,8-10,16,19H,6-7H2,1H3,(H,20,21)
InChIKeyNWGRQPHKEIPNRR-UHFFFAOYSA-N
MW345.24 g/mol
LogP3.58
Rot. Bonds2

About N-(3-bromo-5-methylphenyl)-1,2,3,4-tetrahydroisoquinoline-1-carboxamide

N-(3-bromo-5-methylphenyl)-1,2,3,4-tetrahydroisoquinoline-1-carboxamide (PubChem CID 107583487) has the molecular formula C17H17BrN2O and a molecular weight of 345.24 g/mol. Its IUPAC name is N-(3-bromo-5-methylphenyl)-1,2,3,4-tetrahydroisoquinoline-1-carboxamide.

Molecular Properties

Compound NameN-(3-bromo-5-methylphenyl)-1,2,3,4-tetrahydroisoquinoline-1-carboxamide
PubChem CID107583487
Molecular FormulaC17H17BrN2O
Molecular Weight345.24 g/mol
Exact Mass344.05
IUPAC NameN-(3-bromo-5-methylphenyl)-1,2,3,4-tetrahydroisoquinoline-1-carboxamide
SMILESCc1cc(Br)cc(NC(=O)C2NCCc3ccccc32)c1
InChIInChI=1S/C17H17BrN2O/c1-11-8-13(18)10-14(9-11)20-17(21)16-15-5-3-2-4-12(15)6-7-19-16/h2-5,8-10,16,19H,6-7H2,1H3,(H,20,21)
InChIKeyNWGRQPHKEIPNRR-UHFFFAOYSA-N
XLogP3.58
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.24
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-phenyl-1,2,3,4-tetrahydroisoquinoline-1-carboxamide;hydrochloride
CID 23333350
N-(3-hydroxy-4-methylphenyl)-1,2,3,4-tetrahydroisoquinoline-1-carboxamide
CID 107701348
N-(4,6-dimethyl-2-pyridinyl)-1,2,3,4-tetrahydroisoquinoline-1-carboxamide
CID 114932225
N-(2-bromo-4-chlorophenyl)-1,2,3,4-tetrahydroisoquinoline-1-carboxamide
CID 81270171
methyl N-[[4-[[(1S)-1,2,3,4-tetrahydroisoquinoline-1-carbonyl]amino]phenyl]methyl]carbamate
CID 140654603
methyl (1S)-1,2,3,4-tetrahydroisoquinoline-1-carboxylate
CID 86324756
N-(5-ethyl-1H-pyrazol-3-yl)-1,2,3,4-tetrahydroisoquinoline-1-carboxamide
CID 104617918
(4-methylphenyl)-(1,2,3,4-tetrahydroisoquinolin-1-yl)methanone
CID 116561967
N-but-3-yn-2-yl-1,2,3,4-tetrahydroisoquinoline-1-carboxamide
CID 114417295
N-[4-(thiadiazol-4-yl)phenyl]-1,2,3,4-tetrahydroisoquinoline-1-carboxamide;hydrochloride
CID 86780202
argon;1,2,3,4-tetrahydroisoquinoline-1-carboxylic acid
CID 160886017
N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-1-carboxamide
CID 107852864

Frequently Asked Questions

What is the IUPAC name of N-(3-bromo-5-methylphenyl)-1,2,3,4-tetrahydroisoquinoline-1-carboxamide?
The IUPAC name of N-(3-bromo-5-methylphenyl)-1,2,3,4-tetrahydroisoquinoline-1-carboxamide (CID 107583487) is N-(3-bromo-5-methylphenyl)-1,2,3,4-tetrahydroisoquinoline-1-carboxamide.
What is the SMILES notation for N-(3-bromo-5-methylphenyl)-1,2,3,4-tetrahydroisoquinoline-1-carboxamide?
The canonical SMILES for N-(3-bromo-5-methylphenyl)-1,2,3,4-tetrahydroisoquinoline-1-carboxamide is Cc1cc(Br)cc(NC(=O)C2NCCc3ccccc32)c1.
What is the InChIKey of N-(3-bromo-5-methylphenyl)-1,2,3,4-tetrahydroisoquinoline-1-carboxamide?
The InChIKey is NWGRQPHKEIPNRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrN2O/c1-11-8-13(18)10-14(9-11)20-17(21)16-15-5-3-2-4-12(15)6-7-19-16/h2-5,8-10,16,19H,6-7H2,1H3,(H,20,21).
What are the key properties of N-(3-bromo-5-methylphenyl)-1,2,3,4-tetrahydroisoquinoline-1-carboxamide?
N-(3-bromo-5-methylphenyl)-1,2,3,4-tetrahydroisoquinoline-1-carboxamide has a molecular weight of 345.24 g/mol, XLogP of 3.58, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromo-5-methylphenyl)-1,2,3,4-tetrahydroisoquinoline-1-carboxamide is sourced from PubChem (CID 107583487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).