2-[(3-methylphenyl)methyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid

C18H19NO2 — CID 65263019

IUPAC2-[(3-methylphenyl)methyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
SMILESCc1cccc(CN2Cc3ccccc3C(C(=O)O)C2)c1
InChIInChI=1S/C18H19NO2/c1-13-5-4-6-14(9-13)10-19-11-15-7-2-3-8-16(15)17(12-19)18(20)21/h2-9,17H,10-12H2,1H3,(H,20,21)
InChIKeyZXDYEUZXRPQKEJ-UHFFFAOYSA-N
MW281.36 g/mol
LogP3.18
Rot. Bonds3

About 2-[(3-methylphenyl)methyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid

2-[(3-methylphenyl)methyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid (PubChem CID 65263019) has the molecular formula C18H19NO2 and a molecular weight of 281.36 g/mol. Its IUPAC name is 2-[(3-methylphenyl)methyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid.

Molecular Properties

Compound Name2-[(3-methylphenyl)methyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
PubChem CID65263019
Molecular FormulaC18H19NO2
Molecular Weight281.36 g/mol
Exact Mass281.14
IUPAC Name2-[(3-methylphenyl)methyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
SMILESCc1cccc(CN2Cc3ccccc3C(C(=O)O)C2)c1
InChIInChI=1S/C18H19NO2/c1-13-5-4-6-14(9-13)10-19-11-15-7-2-3-8-16(15)17(12-19)18(20)21/h2-9,17H,10-12H2,1H3,(H,20,21)
InChIKeyZXDYEUZXRPQKEJ-UHFFFAOYSA-N
XLogP3.18
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

tert-butyl 2-benzyl-3,4-dihydro-1H-isoquinoline-4-carboxylate
CID 102580157
2-[(1-ethylpyrazol-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
CID 65261093
2-(2-ethylsulfonylethyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
CID 65260469
2-(3-amino-2-methyl-3-oxopropyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
CID 65260571
2-(2-bromoprop-2-enyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
CID 65261095
2-[3-(methylamino)-3-oxopropyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
CID 65260864
1-(2,3-dihydro-1H-inden-1-yl)-2-(3-methylphenyl)ethanone
CID 65408183
1-(1-benzylpiperidin-4-yl)-4-[(3-methylphenyl)methyl]piperazine;oxalic acid
CID 17366774
(4S)-2-benzyl-N,N-dimethyl-3,4-dihydro-1H-isoquinolin-4-amine
CID 129403964
1-[1-[(3-methylphenyl)methyl]piperidin-4-yl]-4-phenylpiperazine;oxalic acid
CID 17369760
(4R)-2-[[2-(3-methylphenyl)pyrimidin-5-yl]methyl]-3,4-dihydro-1H-isoquinolin-4-ol
CID 96572853
3-[(3-methylphenyl)methyl]-3-azabicyclo[3.1.0]hexane
CID 171523193

Frequently Asked Questions

What is the IUPAC name of 2-[(3-methylphenyl)methyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid?
The IUPAC name of 2-[(3-methylphenyl)methyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid (CID 65263019) is 2-[(3-methylphenyl)methyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid.
What is the SMILES notation for 2-[(3-methylphenyl)methyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid?
The canonical SMILES for 2-[(3-methylphenyl)methyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid is Cc1cccc(CN2Cc3ccccc3C(C(=O)O)C2)c1.
What is the InChIKey of 2-[(3-methylphenyl)methyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid?
The InChIKey is ZXDYEUZXRPQKEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO2/c1-13-5-4-6-14(9-13)10-19-11-15-7-2-3-8-16(15)17(12-19)18(20)21/h2-9,17H,10-12H2,1H3,(H,20,21).
What are the key properties of 2-[(3-methylphenyl)methyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid?
2-[(3-methylphenyl)methyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid has a molecular weight of 281.36 g/mol, XLogP of 3.18, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methylphenyl)methyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid is sourced from PubChem (CID 65263019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).