3-amino-4-[methyl(5,6,7,8-tetrahydronaphthalen-2-yl)amino]butanoic acid

C15H22N2O2 — CID 115241543

IUPAC3-amino-4-[methyl(5,6,7,8-tetrahydronaphthalen-2-yl)amino]butanoic acid
SMILESCN(CC(N)CC(=O)O)c1ccc2c(c1)CCCC2
InChIInChI=1S/C15H22N2O2/c1-17(10-13(16)9-15(18)19)14-7-6-11-4-2-3-5-12(11)8-14/h6-8,13H,2-5,9-10,16H2,1H3,(H,18,19)
InChIKeyPZYYJXAELJLWNV-UHFFFAOYSA-N
MW262.35 g/mol
LogP1.80
Rot. Bonds5

About 3-amino-4-[methyl(5,6,7,8-tetrahydronaphthalen-2-yl)amino]butanoic acid

3-amino-4-[methyl(5,6,7,8-tetrahydronaphthalen-2-yl)amino]butanoic acid (PubChem CID 115241543) has the molecular formula C15H22N2O2 and a molecular weight of 262.35 g/mol. Its IUPAC name is 3-amino-4-[methyl(5,6,7,8-tetrahydronaphthalen-2-yl)amino]butanoic acid.

Molecular Properties

Compound Name3-amino-4-[methyl(5,6,7,8-tetrahydronaphthalen-2-yl)amino]butanoic acid
PubChem CID115241543
Molecular FormulaC15H22N2O2
Molecular Weight262.35 g/mol
Exact Mass262.17
IUPAC Name3-amino-4-[methyl(5,6,7,8-tetrahydronaphthalen-2-yl)amino]butanoic acid
SMILESCN(CC(N)CC(=O)O)c1ccc2c(c1)CCCC2
InChIInChI=1S/C15H22N2O2/c1-17(10-13(16)9-15(18)19)14-7-6-11-4-2-3-5-12(11)8-14/h6-8,13H,2-5,9-10,16H2,1H3,(H,18,19)
InChIKeyPZYYJXAELJLWNV-UHFFFAOYSA-N
XLogP1.80
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

4-[2,3-dihydro-1H-inden-5-yl(methyl)amino]-3-hydroxybutanoic acid
CID 115122929
3-amino-4-(4-chloro-N-methylanilino)butanoic acid
CID 115241545
3-amino-4-(2,3-dihydro-1H-inden-5-yl)butanoic acid
CID 82350821
2,2-dimethyl-3-[methyl(5,6,7,8-tetrahydronaphthalen-2-yl)amino]propanoic acid
CID 115136462
2-[[(2S)-2-aminopropanoyl]-(2,3-dihydro-1H-inden-5-yl)amino]acetic acid
CID 15615006
N-(methoxymethyl)-N-methyl-5,6,7,8-tetrahydronaphthalen-2-amine
CID 115258314
N-(methoxymethyl)-N-methyl-2,3-dihydro-1H-inden-5-amine
CID 115258329
4-amino-N,3-dimethyl-N-(5,6,7,8-tetrahydronaphthalen-2-yl)butanamide
CID 115156272
N-methyl-N-(5,6,7,8-tetrahydronaphthalen-2-yl)acetamide
CID 10536160
3-hydroxy-3-(5,6,7,8-tetrahydronaphthalen-2-yl)propanoic acid
CID 82366719
3-amino-4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoic acid
CID 82348857
3-N-(3,4-dihydro-2H-thiochromen-6-yl)-3-N-methylpropane-1,2,3-triamine
CID 115119597

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[methyl(5,6,7,8-tetrahydronaphthalen-2-yl)amino]butanoic acid?
The IUPAC name of 3-amino-4-[methyl(5,6,7,8-tetrahydronaphthalen-2-yl)amino]butanoic acid (CID 115241543) is 3-amino-4-[methyl(5,6,7,8-tetrahydronaphthalen-2-yl)amino]butanoic acid.
What is the SMILES notation for 3-amino-4-[methyl(5,6,7,8-tetrahydronaphthalen-2-yl)amino]butanoic acid?
The canonical SMILES for 3-amino-4-[methyl(5,6,7,8-tetrahydronaphthalen-2-yl)amino]butanoic acid is CN(CC(N)CC(=O)O)c1ccc2c(c1)CCCC2.
What is the InChIKey of 3-amino-4-[methyl(5,6,7,8-tetrahydronaphthalen-2-yl)amino]butanoic acid?
The InChIKey is PZYYJXAELJLWNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O2/c1-17(10-13(16)9-15(18)19)14-7-6-11-4-2-3-5-12(11)8-14/h6-8,13H,2-5,9-10,16H2,1H3,(H,18,19).
What are the key properties of 3-amino-4-[methyl(5,6,7,8-tetrahydronaphthalen-2-yl)amino]butanoic acid?
3-amino-4-[methyl(5,6,7,8-tetrahydronaphthalen-2-yl)amino]butanoic acid has a molecular weight of 262.35 g/mol, XLogP of 1.80, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[methyl(5,6,7,8-tetrahydronaphthalen-2-yl)amino]butanoic acid is sourced from PubChem (CID 115241543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).