3-[1-(aminomethyl)-2,6-dimethyl-3,4-dihydro-1H-isoquinolin-4-yl]benzoic acid

C19H22N2O2 — CID 82583980

IUPAC3-[1-(aminomethyl)-2,6-dimethyl-3,4-dihydro-1H-isoquinolin-4-yl]benzoic acid
SMILESCc1ccc2c(c1)C(c1cccc(C(=O)O)c1)CN(C)C2CN
InChIInChI=1S/C19H22N2O2/c1-12-6-7-15-16(8-12)17(11-21(2)18(15)10-20)13-4-3-5-14(9-13)19(22)23/h3-9,17-18H,10-11,20H2,1-2H3,(H,22,23)
InChIKeyZLTMDWWVYVPMJC-UHFFFAOYSA-N
MW310.40 g/mol
LogP2.77
Rot. Bonds3

About 3-[1-(aminomethyl)-2,6-dimethyl-3,4-dihydro-1H-isoquinolin-4-yl]benzoic acid

3-[1-(aminomethyl)-2,6-dimethyl-3,4-dihydro-1H-isoquinolin-4-yl]benzoic acid (PubChem CID 82583980) has the molecular formula C19H22N2O2 and a molecular weight of 310.40 g/mol. Its IUPAC name is 3-[1-(aminomethyl)-2,6-dimethyl-3,4-dihydro-1H-isoquinolin-4-yl]benzoic acid.

Molecular Properties

Compound Name3-[1-(aminomethyl)-2,6-dimethyl-3,4-dihydro-1H-isoquinolin-4-yl]benzoic acid
PubChem CID82583980
Molecular FormulaC19H22N2O2
Molecular Weight310.40 g/mol
Exact Mass310.17
IUPAC Name3-[1-(aminomethyl)-2,6-dimethyl-3,4-dihydro-1H-isoquinolin-4-yl]benzoic acid
SMILESCc1ccc2c(c1)C(c1cccc(C(=O)O)c1)CN(C)C2CN
InChIInChI=1S/C19H22N2O2/c1-12-6-7-15-16(8-12)17(11-21(2)18(15)10-20)13-4-3-5-14(9-13)19(22)23/h3-9,17-18H,10-11,20H2,1-2H3,(H,22,23)
InChIKeyZLTMDWWVYVPMJC-UHFFFAOYSA-N
XLogP2.77
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.40
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-[1-(aminomethyl)-2,6-dimethyl-3,4-dihydro-1H-isoquinolin-4-yl]benzoic acid with MolForge

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Related Compounds

[7-tert-butyl-4-(3-chlorophenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methanamine
CID 82584026
[4-(3,4-difluorophenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methanamine
CID 82583874
1-(aminomethyl)-N,N-diethyl-2,7-dimethyl-3,4-dihydro-1H-isoquinolin-4-amine
CID 82584746
3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)benzoic acid
CID 22386852
3-methylbenzoic acid
CID 7418
3-[1-[2-(2,5-dimethylphenyl)acetyl]piperidin-4-yl]benzoic acid
CID 166370510
3-methyl-N-[2-(4-methyl-2-phenylpiperazin-1-yl)-2-oxoethyl]benzamide
CID 51251955
3-[(1S,9R,13R)-1,4,10-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl]benzoic acid
CID 90148708
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(3-methylphenyl)methanone
CID 120745523
3-(2,2-dimethylcyclopropyl)benzoic acid
CID 68730456
3-(1-methylsulfonylazetidin-3-yl)benzoic acid
CID 170992355
3-(2-hydroxycyclopropyl)benzoic acid
CID 115015082

Frequently Asked Questions

What is the IUPAC name of 3-[1-(aminomethyl)-2,6-dimethyl-3,4-dihydro-1H-isoquinolin-4-yl]benzoic acid?
The IUPAC name of 3-[1-(aminomethyl)-2,6-dimethyl-3,4-dihydro-1H-isoquinolin-4-yl]benzoic acid (CID 82583980) is 3-[1-(aminomethyl)-2,6-dimethyl-3,4-dihydro-1H-isoquinolin-4-yl]benzoic acid.
What is the SMILES notation for 3-[1-(aminomethyl)-2,6-dimethyl-3,4-dihydro-1H-isoquinolin-4-yl]benzoic acid?
The canonical SMILES for 3-[1-(aminomethyl)-2,6-dimethyl-3,4-dihydro-1H-isoquinolin-4-yl]benzoic acid is Cc1ccc2c(c1)C(c1cccc(C(=O)O)c1)CN(C)C2CN.
What is the InChIKey of 3-[1-(aminomethyl)-2,6-dimethyl-3,4-dihydro-1H-isoquinolin-4-yl]benzoic acid?
The InChIKey is ZLTMDWWVYVPMJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O2/c1-12-6-7-15-16(8-12)17(11-21(2)18(15)10-20)13-4-3-5-14(9-13)19(22)23/h3-9,17-18H,10-11,20H2,1-2H3,(H,22,23).
What are the key properties of 3-[1-(aminomethyl)-2,6-dimethyl-3,4-dihydro-1H-isoquinolin-4-yl]benzoic acid?
3-[1-(aminomethyl)-2,6-dimethyl-3,4-dihydro-1H-isoquinolin-4-yl]benzoic acid has a molecular weight of 310.40 g/mol, XLogP of 2.77, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(aminomethyl)-2,6-dimethyl-3,4-dihydro-1H-isoquinolin-4-yl]benzoic acid is sourced from PubChem (CID 82583980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).