1,2,3,4-tetrahydronaphthalen-1-yl 4-amino-3-methylbutanoate

C15H21NO2 — CID 81072196

IUPAC1,2,3,4-tetrahydronaphthalen-1-yl 4-amino-3-methylbutanoate
SMILESCC(CN)CC(=O)OC1CCCc2ccccc21
InChIInChI=1S/C15H21NO2/c1-11(10-16)9-15(17)18-14-8-4-6-12-5-2-3-7-13(12)14/h2-3,5,7,11,14H,4,6,8-10,16H2,1H3
InChIKeyYXJVHMJNZOPBCL-UHFFFAOYSA-N
MW247.34 g/mol
LogP2.59
Rot. Bonds4

About 1,2,3,4-tetrahydronaphthalen-1-yl 4-amino-3-methylbutanoate

1,2,3,4-tetrahydronaphthalen-1-yl 4-amino-3-methylbutanoate (PubChem CID 81072196) has the molecular formula C15H21NO2 and a molecular weight of 247.34 g/mol. Its IUPAC name is 1,2,3,4-tetrahydronaphthalen-1-yl 4-amino-3-methylbutanoate.

Molecular Properties

Compound Name1,2,3,4-tetrahydronaphthalen-1-yl 4-amino-3-methylbutanoate
PubChem CID81072196
Molecular FormulaC15H21NO2
Molecular Weight247.34 g/mol
Exact Mass247.16
IUPAC Name1,2,3,4-tetrahydronaphthalen-1-yl 4-amino-3-methylbutanoate
SMILESCC(CN)CC(=O)OC1CCCc2ccccc21
InChIInChI=1S/C15H21NO2/c1-11(10-16)9-15(17)18-14-8-4-6-12-5-2-3-7-13(12)14/h2-3,5,7,11,14H,4,6,8-10,16H2,1H3
InChIKeyYXJVHMJNZOPBCL-UHFFFAOYSA-N
XLogP2.59
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1,2,3,4-tetrahydronaphthalen-1-yl 7-aminoheptanoate
CID 61279700
4-amino-3-methyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)butanamide
CID 81076134
1,2,3,4-tetrahydronaphthalen-1-yl 2-(azetidin-3-yl)acetate
CID 64603582
2,3-dihydro-1H-inden-1-yl 2-methylbutanoate
CID 59254180
N-(1-aminopropan-2-yl)-N-methyl-2-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide
CID 119583689
1,2,3,4-tetrahydronaphthalen-1-yl 2-(5-amino-2-pyridinyl)acetate
CID 107339958
6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl 2,2-dimethylpropanoate
CID 101012492
1,2,3,4-tetrahydronaphthalen-1-yl prop-2-enoate
CID 21316429
1-amino-4-(1,2,3,4-tetrahydronaphthalen-1-yloxy)butan-2-ol
CID 64814404
N-(1-aminopropan-2-yl)-N-methyl-2-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide;hydrochloride
CID 119583688
[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl] N-butylcarbamate
CID 102439446
1,2,3,4-tetrahydronaphthalen-1-yl 1-amino-4-methylcyclohexane-1-carboxylate
CID 61279902

Frequently Asked Questions

What is the IUPAC name of 1,2,3,4-tetrahydronaphthalen-1-yl 4-amino-3-methylbutanoate?
The IUPAC name of 1,2,3,4-tetrahydronaphthalen-1-yl 4-amino-3-methylbutanoate (CID 81072196) is 1,2,3,4-tetrahydronaphthalen-1-yl 4-amino-3-methylbutanoate.
What is the SMILES notation for 1,2,3,4-tetrahydronaphthalen-1-yl 4-amino-3-methylbutanoate?
The canonical SMILES for 1,2,3,4-tetrahydronaphthalen-1-yl 4-amino-3-methylbutanoate is CC(CN)CC(=O)OC1CCCc2ccccc21.
What is the InChIKey of 1,2,3,4-tetrahydronaphthalen-1-yl 4-amino-3-methylbutanoate?
The InChIKey is YXJVHMJNZOPBCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO2/c1-11(10-16)9-15(17)18-14-8-4-6-12-5-2-3-7-13(12)14/h2-3,5,7,11,14H,4,6,8-10,16H2,1H3.
What are the key properties of 1,2,3,4-tetrahydronaphthalen-1-yl 4-amino-3-methylbutanoate?
1,2,3,4-tetrahydronaphthalen-1-yl 4-amino-3-methylbutanoate has a molecular weight of 247.34 g/mol, XLogP of 2.59, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4-tetrahydronaphthalen-1-yl 4-amino-3-methylbutanoate is sourced from PubChem (CID 81072196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).