2-[[(1R,2S)-6-methoxy-1-phenyl-1,2,3,4-tetrahydronaphthalen-2-yl]methyl-methylamino]acetic acid;hydrochloride

C21H26ClNO3 — CID 11740218

IUPAC2-[[(1R,2S)-6-methoxy-1-phenyl-1,2,3,4-tetrahydronaphthalen-2-yl]methyl-methylamino]acetic acid;hydrochloride
SMILESCOc1ccc2c(c1)CC[C@H](CN(C)CC(=O)O)[C@@H]2c1ccccc1.Cl
InChIInChI=1S/C21H25NO3.ClH/c1-22(14-20(23)24)13-17-9-8-16-12-18(25-2)10-11-19(16)21(17)15-6-4-3-5-7-15;/h3-7,10-12,17,21H,8-9,13-14H2,1-2H3,(H,23,24);1H/t17-,21+;/m1./s1
InChIKeySDTLOODMXMDJFX-JKSHRDEXSA-N
MW375.90 g/mol
LogP3.83
Rot. Bonds6

About 2-[[(1R,2S)-6-methoxy-1-phenyl-1,2,3,4-tetrahydronaphthalen-2-yl]methyl-methylamino]acetic acid;hydrochloride

2-[[(1R,2S)-6-methoxy-1-phenyl-1,2,3,4-tetrahydronaphthalen-2-yl]methyl-methylamino]acetic acid;hydrochloride (PubChem CID 11740218) has the molecular formula C21H26ClNO3 and a molecular weight of 375.90 g/mol. Its IUPAC name is 2-[[(1R,2S)-6-methoxy-1-phenyl-1,2,3,4-tetrahydronaphthalen-2-yl]methyl-methylamino]acetic acid;hydrochloride.

Molecular Properties

Compound Name2-[[(1R,2S)-6-methoxy-1-phenyl-1,2,3,4-tetrahydronaphthalen-2-yl]methyl-methylamino]acetic acid;hydrochloride
PubChem CID11740218
Molecular FormulaC21H26ClNO3
Molecular Weight375.90 g/mol
Exact Mass375.16
IUPAC Name2-[[(1R,2S)-6-methoxy-1-phenyl-1,2,3,4-tetrahydronaphthalen-2-yl]methyl-methylamino]acetic acid;hydrochloride
SMILESCOc1ccc2c(c1)CC[C@H](CN(C)CC(=O)O)[C@@H]2c1ccccc1.Cl
InChIInChI=1S/C21H25NO3.ClH/c1-22(14-20(23)24)13-17-9-8-16-12-18(25-2)10-11-19(16)21(17)15-6-4-3-5-7-15;/h3-7,10-12,17,21H,8-9,13-14H2,1-2H3,(H,23,24);1H/t17-,21+;/m1./s1
InChIKeySDTLOODMXMDJFX-JKSHRDEXSA-N
XLogP3.83
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.90
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[(1R,2S)-6-methoxy-1-phenyl-1,2,3,4-tetrahydronaphthalen-2-yl]methyl-methylamino]acetic acid;hydrochloride?
The IUPAC name of 2-[[(1R,2S)-6-methoxy-1-phenyl-1,2,3,4-tetrahydronaphthalen-2-yl]methyl-methylamino]acetic acid;hydrochloride (CID 11740218) is 2-[[(1R,2S)-6-methoxy-1-phenyl-1,2,3,4-tetrahydronaphthalen-2-yl]methyl-methylamino]acetic acid;hydrochloride.
What is the SMILES notation for 2-[[(1R,2S)-6-methoxy-1-phenyl-1,2,3,4-tetrahydronaphthalen-2-yl]methyl-methylamino]acetic acid;hydrochloride?
The canonical SMILES for 2-[[(1R,2S)-6-methoxy-1-phenyl-1,2,3,4-tetrahydronaphthalen-2-yl]methyl-methylamino]acetic acid;hydrochloride is COc1ccc2c(c1)CC[C@H](CN(C)CC(=O)O)[C@@H]2c1ccccc1.Cl.
What is the InChIKey of 2-[[(1R,2S)-6-methoxy-1-phenyl-1,2,3,4-tetrahydronaphthalen-2-yl]methyl-methylamino]acetic acid;hydrochloride?
The InChIKey is SDTLOODMXMDJFX-JKSHRDEXSA-N. The full InChI is InChI=1S/C21H25NO3.ClH/c1-22(14-20(23)24)13-17-9-8-16-12-18(25-2)10-11-19(16)21(17)15-6-4-3-5-7-15;/h3-7,10-12,17,21H,8-9,13-14H2,1-2H3,(H,23,24);1H/t17-,21+;/m1./s1.
What are the key properties of 2-[[(1R,2S)-6-methoxy-1-phenyl-1,2,3,4-tetrahydronaphthalen-2-yl]methyl-methylamino]acetic acid;hydrochloride?
2-[[(1R,2S)-6-methoxy-1-phenyl-1,2,3,4-tetrahydronaphthalen-2-yl]methyl-methylamino]acetic acid;hydrochloride has a molecular weight of 375.90 g/mol, XLogP of 3.83, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R,2S)-6-methoxy-1-phenyl-1,2,3,4-tetrahydronaphthalen-2-yl]methyl-methylamino]acetic acid;hydrochloride is sourced from PubChem (CID 11740218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).