4-[(7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-methylamino]butanoic acid

C16H23NO3 — CID 115511176

IUPAC4-[(7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-methylamino]butanoic acid
SMILESCOc1ccc2c(c1)CC(N(C)CCCC(=O)O)CC2
InChIInChI=1S/C16H23NO3/c1-17(9-3-4-16(18)19)14-7-5-12-6-8-15(20-2)11-13(12)10-14/h6,8,11,14H,3-5,7,9-10H2,1-2H3,(H,18,19)
InChIKeyBUUKNHFXPRPMPS-UHFFFAOYSA-N
MW277.36 g/mol
LogP2.35
Rot. Bonds6

About 4-[(7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-methylamino]butanoic acid

4-[(7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-methylamino]butanoic acid (PubChem CID 115511176) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is 4-[(7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-methylamino]butanoic acid.

Molecular Properties

Compound Name4-[(7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-methylamino]butanoic acid
PubChem CID115511176
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Name4-[(7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-methylamino]butanoic acid
SMILESCOc1ccc2c(c1)CC(N(C)CCCC(=O)O)CC2
InChIInChI=1S/C16H23NO3/c1-17(9-3-4-16(18)19)14-7-5-12-6-8-15(20-2)11-13(12)10-14/h6,8,11,14H,3-5,7,9-10H2,1-2H3,(H,18,19)
InChIKeyBUUKNHFXPRPMPS-UHFFFAOYSA-N
XLogP2.35
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[cyclopropyl-(7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)amino]acetic acid
CID 115511160
4-bromo-N-[4-[[(2R)-7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl]-methylamino]butyl]benzamide
CID 18396647
2-[ethyl-(7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)amino]acetic acid
CID 115511171
2-[ethyl-(7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)amino]-2-methylpropanoic acid
CID 115511164
N-[4-[[(2R)-7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl]-methylamino]butyl]-4-tributylstannylbenzamide
CID 18396648
methyl 4-[methyl-[(2R)-1,2,3,4-tetrahydronaphthalen-2-yl]amino]butanoate
CID 124564597
4-[(6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-methylamino]butyl 3,4-dimethoxybenzoate;hydrochloride
CID 12843127
methyl N-benzyl-N-(7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)carbamate
CID 23191739
(2S)-7-methoxy-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid
CID 10632089
N-(7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-N-propylazetidin-3-amine
CID 115510861
3-[(7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)amino]-N,N-dimethylpropanamide
CID 115510410
N-(7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-2-piperazin-1-yl-N-propylacetamide
CID 45139976

Frequently Asked Questions

What is the IUPAC name of 4-[(7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-methylamino]butanoic acid?
The IUPAC name of 4-[(7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-methylamino]butanoic acid (CID 115511176) is 4-[(7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-methylamino]butanoic acid.
What is the SMILES notation for 4-[(7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-methylamino]butanoic acid?
The canonical SMILES for 4-[(7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-methylamino]butanoic acid is COc1ccc2c(c1)CC(N(C)CCCC(=O)O)CC2.
What is the InChIKey of 4-[(7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-methylamino]butanoic acid?
The InChIKey is BUUKNHFXPRPMPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3/c1-17(9-3-4-16(18)19)14-7-5-12-6-8-15(20-2)11-13(12)10-14/h6,8,11,14H,3-5,7,9-10H2,1-2H3,(H,18,19).
What are the key properties of 4-[(7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-methylamino]butanoic acid?
4-[(7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-methylamino]butanoic acid has a molecular weight of 277.36 g/mol, XLogP of 2.35, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-methylamino]butanoic acid is sourced from PubChem (CID 115511176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).