3-[(6-bromo-1,2,3,4-tetrahydronaphthalen-2-yl)amino]propanoic acid

C13H16BrNO2 — CID 63627449

IUPAC3-[(6-bromo-1,2,3,4-tetrahydronaphthalen-2-yl)amino]propanoic acid
SMILESO=C(O)CCNC1CCc2cc(Br)ccc2C1
InChIInChI=1S/C13H16BrNO2/c14-11-3-1-10-8-12(4-2-9(10)7-11)15-6-5-13(16)17/h1,3,7,12,15H,2,4-6,8H2,(H,16,17)
InChIKeyCIQLGUVZTGKEIQ-UHFFFAOYSA-N
MW298.18 g/mol
LogP2.37
Rot. Bonds4

About 3-[(6-bromo-1,2,3,4-tetrahydronaphthalen-2-yl)amino]propanoic acid

3-[(6-bromo-1,2,3,4-tetrahydronaphthalen-2-yl)amino]propanoic acid (PubChem CID 63627449) has the molecular formula C13H16BrNO2 and a molecular weight of 298.18 g/mol. Its IUPAC name is 3-[(6-bromo-1,2,3,4-tetrahydronaphthalen-2-yl)amino]propanoic acid.

Molecular Properties

Compound Name3-[(6-bromo-1,2,3,4-tetrahydronaphthalen-2-yl)amino]propanoic acid
PubChem CID63627449
Molecular FormulaC13H16BrNO2
Molecular Weight298.18 g/mol
Exact Mass297.04
IUPAC Name3-[(6-bromo-1,2,3,4-tetrahydronaphthalen-2-yl)amino]propanoic acid
SMILESO=C(O)CCNC1CCc2cc(Br)ccc2C1
InChIInChI=1S/C13H16BrNO2/c14-11-3-1-10-8-12(4-2-9(10)7-11)15-6-5-13(16)17/h1,3,7,12,15H,2,4-6,8H2,(H,16,17)
InChIKeyCIQLGUVZTGKEIQ-UHFFFAOYSA-N
XLogP2.37
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.18
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

tert-butyl N-[2-[(6-bromo-1,2,3,4-tetrahydronaphthalen-2-yl)amino]ethyl]carbamate
CID 103780185
3-[[6-[(E)-2-phenylethenyl]-1,2,3,4-tetrahydronaphthalen-2-yl]amino]propanoic acid
CID 129243847
N-[(2R)-6-bromo-1,2,3,4-tetrahydronaphthalen-2-yl]benzamide
CID 10065196
6-bromo-N-[2-(4-chlorophenyl)ethyl]-1,2,3,4-tetrahydronaphthalen-2-amine
CID 63625332
6-bromo-N-(4-methoxybutyl)-1,2,3,4-tetrahydronaphthalen-2-amine
CID 63627115
2-[(6-bromo-1,2,3,4-tetrahydronaphthalen-2-yl)amino]pentanoic acid
CID 65055516
2-[(6-bromo-1,2,3,4-tetrahydronaphthalen-2-yl)amino]-N-(2-methylpropyl)acetamide
CID 115920101
3-[[(6-bromo-1,2,3,4-tetrahydronaphthalen-2-yl)amino]methyl]cyclopentan-1-ol
CID 103271395
1-[[(6-bromo-1,2,3,4-tetrahydronaphthalen-2-yl)amino]methyl]cyclohexan-1-ol
CID 65107128
6-bromo-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]-1,2,3,4-tetrahydronaphthalen-2-amine
CID 64547156
6-bromo-N-(pyridin-4-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-amine
CID 63627799
[3-[[(6-bromo-1,2,3,4-tetrahydronaphthalen-2-yl)amino]methyl]phenyl]methanol
CID 103781783

Frequently Asked Questions

What is the IUPAC name of 3-[(6-bromo-1,2,3,4-tetrahydronaphthalen-2-yl)amino]propanoic acid?
The IUPAC name of 3-[(6-bromo-1,2,3,4-tetrahydronaphthalen-2-yl)amino]propanoic acid (CID 63627449) is 3-[(6-bromo-1,2,3,4-tetrahydronaphthalen-2-yl)amino]propanoic acid.
What is the SMILES notation for 3-[(6-bromo-1,2,3,4-tetrahydronaphthalen-2-yl)amino]propanoic acid?
The canonical SMILES for 3-[(6-bromo-1,2,3,4-tetrahydronaphthalen-2-yl)amino]propanoic acid is O=C(O)CCNC1CCc2cc(Br)ccc2C1.
What is the InChIKey of 3-[(6-bromo-1,2,3,4-tetrahydronaphthalen-2-yl)amino]propanoic acid?
The InChIKey is CIQLGUVZTGKEIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO2/c14-11-3-1-10-8-12(4-2-9(10)7-11)15-6-5-13(16)17/h1,3,7,12,15H,2,4-6,8H2,(H,16,17).
What are the key properties of 3-[(6-bromo-1,2,3,4-tetrahydronaphthalen-2-yl)amino]propanoic acid?
3-[(6-bromo-1,2,3,4-tetrahydronaphthalen-2-yl)amino]propanoic acid has a molecular weight of 298.18 g/mol, XLogP of 2.37, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-bromo-1,2,3,4-tetrahydronaphthalen-2-yl)amino]propanoic acid is sourced from PubChem (CID 63627449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).