3-[[1-methyl-6-(4-phenylbutoxy)-3,4-dihydronaphthalen-2-yl]methylamino]propanoic acid

C25H31NO3 — CID 11280849

IUPAC3-[[1-methyl-6-(4-phenylbutoxy)-3,4-dihydronaphthalen-2-yl]methylamino]propanoic acid
SMILESCC1=C(CNCCC(=O)O)CCc2cc(OCCCCc3ccccc3)ccc21
InChIInChI=1S/C25H31NO3/c1-19-22(18-26-15-14-25(27)28)11-10-21-17-23(12-13-24(19)21)29-16-6-5-9-20-7-3-2-4-8-20/h2-4,7-8,12-13,17,26H,5-6,9-11,14-16,18H2,1H3,(H,27,28)
InChIKeyBZGGHTWONOCPSL-UHFFFAOYSA-N
MW393.53 g/mol
LogP4.87
Rot. Bonds11

About 3-[[1-methyl-6-(4-phenylbutoxy)-3,4-dihydronaphthalen-2-yl]methylamino]propanoic acid

3-[[1-methyl-6-(4-phenylbutoxy)-3,4-dihydronaphthalen-2-yl]methylamino]propanoic acid (PubChem CID 11280849) has the molecular formula C25H31NO3 and a molecular weight of 393.53 g/mol. Its IUPAC name is 3-[[1-methyl-6-(4-phenylbutoxy)-3,4-dihydronaphthalen-2-yl]methylamino]propanoic acid.

Molecular Properties

Compound Name3-[[1-methyl-6-(4-phenylbutoxy)-3,4-dihydronaphthalen-2-yl]methylamino]propanoic acid
PubChem CID11280849
Molecular FormulaC25H31NO3
Molecular Weight393.53 g/mol
Exact Mass393.23
IUPAC Name3-[[1-methyl-6-(4-phenylbutoxy)-3,4-dihydronaphthalen-2-yl]methylamino]propanoic acid
SMILESCC1=C(CNCCC(=O)O)CCc2cc(OCCCCc3ccccc3)ccc21
InChIInChI=1S/C25H31NO3/c1-19-22(18-26-15-14-25(27)28)11-10-21-17-23(12-13-24(19)21)29-16-6-5-9-20-7-3-2-4-8-20/h2-4,7-8,12-13,17,26H,5-6,9-11,14-16,18H2,1H3,(H,27,28)
InChIKeyBZGGHTWONOCPSL-UHFFFAOYSA-N
XLogP4.87
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.53
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

Ceralifimod
CID 11502996
SC 57461
CID 9820433
Bomppa
CID 71508234
N-[3-(4-Benzylphenoxy)propyl]-N-Methyl-Beta-Alanine
CID 9820434
3-({3-[4-(Biphenyl-4-yloxy)-phenoxy]-propyl}-methyl-amino)-propionic acid
CID 9909236
[2-(3,4-Dimethyl-phenoxy)-ethyl]-(3-phenoxy-propyl)-amine
CID 10780510
1-[[6-[[2-Methoxy-4-(2-methylpropyl)phenyl]methoxy]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid
CID 11496105
1-[[6-[(4-Ethyl-2-methoxyphenyl)methoxy]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid
CID 11531879
1-[[6-[(2-Methoxy-4-propylphenyl)methoxy]-1,5-dimethyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid
CID 11619303
N-[2-(7-ethoxynaphthalen-1-yl)ethyl]acetamide
CID 44359127
1-[[6-[3-(4-Fluorophenyl)propoxy]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid;hydrochloride
CID 57400474
1-[[1-Methyl-6-(3-phenylbutoxy)-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid;hydrochloride
CID 57400475

Frequently Asked Questions

What is the IUPAC name of 3-[[1-methyl-6-(4-phenylbutoxy)-3,4-dihydronaphthalen-2-yl]methylamino]propanoic acid?
The IUPAC name of 3-[[1-methyl-6-(4-phenylbutoxy)-3,4-dihydronaphthalen-2-yl]methylamino]propanoic acid (CID 11280849) is 3-[[1-methyl-6-(4-phenylbutoxy)-3,4-dihydronaphthalen-2-yl]methylamino]propanoic acid.
What is the SMILES notation for 3-[[1-methyl-6-(4-phenylbutoxy)-3,4-dihydronaphthalen-2-yl]methylamino]propanoic acid?
The canonical SMILES for 3-[[1-methyl-6-(4-phenylbutoxy)-3,4-dihydronaphthalen-2-yl]methylamino]propanoic acid is CC1=C(CNCCC(=O)O)CCc2cc(OCCCCc3ccccc3)ccc21.
What is the InChIKey of 3-[[1-methyl-6-(4-phenylbutoxy)-3,4-dihydronaphthalen-2-yl]methylamino]propanoic acid?
The InChIKey is BZGGHTWONOCPSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31NO3/c1-19-22(18-26-15-14-25(27)28)11-10-21-17-23(12-13-24(19)21)29-16-6-5-9-20-7-3-2-4-8-20/h2-4,7-8,12-13,17,26H,5-6,9-11,14-16,18H2,1H3,(H,27,28).
What are the key properties of 3-[[1-methyl-6-(4-phenylbutoxy)-3,4-dihydronaphthalen-2-yl]methylamino]propanoic acid?
3-[[1-methyl-6-(4-phenylbutoxy)-3,4-dihydronaphthalen-2-yl]methylamino]propanoic acid has a molecular weight of 393.53 g/mol, XLogP of 4.87, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-methyl-6-(4-phenylbutoxy)-3,4-dihydronaphthalen-2-yl]methylamino]propanoic acid is sourced from PubChem (CID 11280849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).