4-[(7-bromo-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]piperidine-1-carboxylic acid

C19H27BrN2O2 — CID 22649538

IUPAC4-[(7-bromo-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]piperidine-1-carboxylic acid
SMILESCCCN(C1CCN(C(=O)O)CC1)C1CCc2ccc(Br)cc2C1
InChIInChI=1S/C19H27BrN2O2/c1-2-9-22(17-7-10-21(11-8-17)19(23)24)18-6-4-14-3-5-16(20)12-15(14)13-18/h3,5,12,17-18H,2,4,6-11,13H2,1H3,(H,23,24)
InChIKeyKBBAAXYELXIHMU-UHFFFAOYSA-N
MW395.34 g/mol
LogP4.16
Rot. Bonds4

About 4-[(7-bromo-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]piperidine-1-carboxylic acid

4-[(7-bromo-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]piperidine-1-carboxylic acid (PubChem CID 22649538) has the molecular formula C19H27BrN2O2 and a molecular weight of 395.34 g/mol. Its IUPAC name is 4-[(7-bromo-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[(7-bromo-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]piperidine-1-carboxylic acid
PubChem CID22649538
Molecular FormulaC19H27BrN2O2
Molecular Weight395.34 g/mol
Exact Mass394.13
IUPAC Name4-[(7-bromo-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]piperidine-1-carboxylic acid
SMILESCCCN(C1CCN(C(=O)O)CC1)C1CCc2ccc(Br)cc2C1
InChIInChI=1S/C19H27BrN2O2/c1-2-9-22(17-7-10-21(11-8-17)19(23)24)18-6-4-14-3-5-16(20)12-15(14)13-18/h3,5,12,17-18H,2,4,6-11,13H2,1H3,(H,23,24)
InChIKeyKBBAAXYELXIHMU-UHFFFAOYSA-N
XLogP4.16
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.34
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[(7-bromo-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]piperidine-1-carboxylic acid?
The IUPAC name of 4-[(7-bromo-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]piperidine-1-carboxylic acid (CID 22649538) is 4-[(7-bromo-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[(7-bromo-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[(7-bromo-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]piperidine-1-carboxylic acid is CCCN(C1CCN(C(=O)O)CC1)C1CCc2ccc(Br)cc2C1.
What is the InChIKey of 4-[(7-bromo-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]piperidine-1-carboxylic acid?
The InChIKey is KBBAAXYELXIHMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27BrN2O2/c1-2-9-22(17-7-10-21(11-8-17)19(23)24)18-6-4-14-3-5-16(20)12-15(14)13-18/h3,5,12,17-18H,2,4,6-11,13H2,1H3,(H,23,24).
What are the key properties of 4-[(7-bromo-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]piperidine-1-carboxylic acid?
4-[(7-bromo-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]piperidine-1-carboxylic acid has a molecular weight of 395.34 g/mol, XLogP of 4.16, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(7-bromo-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]piperidine-1-carboxylic acid is sourced from PubChem (CID 22649538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).