6-bromo-N-[2-(1-methylpyrazol-3-yl)ethyl]-1,2,3,4-tetrahydronaphthalen-2-amine

C16H20BrN3 — CID 104629094

IUPAC6-bromo-N-[2-(1-methylpyrazol-3-yl)ethyl]-1,2,3,4-tetrahydronaphthalen-2-amine
SMILESCn1ccc(CCNC2CCc3cc(Br)ccc3C2)n1
InChIInChI=1S/C16H20BrN3/c1-20-9-7-15(19-20)6-8-18-16-5-3-12-10-14(17)4-2-13(12)11-16/h2,4,7,9-10,16,18H,3,5-6,8,11H2,1H3
InChIKeyKLSKFAJUENRQGS-UHFFFAOYSA-N
MW334.26 g/mol
LogP2.87
Rot. Bonds4

About 6-bromo-N-[2-(1-methylpyrazol-3-yl)ethyl]-1,2,3,4-tetrahydronaphthalen-2-amine

6-bromo-N-[2-(1-methylpyrazol-3-yl)ethyl]-1,2,3,4-tetrahydronaphthalen-2-amine (PubChem CID 104629094) has the molecular formula C16H20BrN3 and a molecular weight of 334.26 g/mol. Its IUPAC name is 6-bromo-N-[2-(1-methylpyrazol-3-yl)ethyl]-1,2,3,4-tetrahydronaphthalen-2-amine.

Molecular Properties

Compound Name6-bromo-N-[2-(1-methylpyrazol-3-yl)ethyl]-1,2,3,4-tetrahydronaphthalen-2-amine
PubChem CID104629094
Molecular FormulaC16H20BrN3
Molecular Weight334.26 g/mol
Exact Mass333.08
IUPAC Name6-bromo-N-[2-(1-methylpyrazol-3-yl)ethyl]-1,2,3,4-tetrahydronaphthalen-2-amine
SMILESCn1ccc(CCNC2CCc3cc(Br)ccc3C2)n1
InChIInChI=1S/C16H20BrN3/c1-20-9-7-15(19-20)6-8-18-16-5-3-12-10-14(17)4-2-13(12)11-16/h2,4,7,9-10,16,18H,3,5-6,8,11H2,1H3
InChIKeyKLSKFAJUENRQGS-UHFFFAOYSA-N
XLogP2.87
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.26
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-N-[2-(1-methylpyrazol-3-yl)ethyl]-1,2,3,4-tetrahydronaphthalen-2-amine?
The IUPAC name of 6-bromo-N-[2-(1-methylpyrazol-3-yl)ethyl]-1,2,3,4-tetrahydronaphthalen-2-amine (CID 104629094) is 6-bromo-N-[2-(1-methylpyrazol-3-yl)ethyl]-1,2,3,4-tetrahydronaphthalen-2-amine.
What is the SMILES notation for 6-bromo-N-[2-(1-methylpyrazol-3-yl)ethyl]-1,2,3,4-tetrahydronaphthalen-2-amine?
The canonical SMILES for 6-bromo-N-[2-(1-methylpyrazol-3-yl)ethyl]-1,2,3,4-tetrahydronaphthalen-2-amine is Cn1ccc(CCNC2CCc3cc(Br)ccc3C2)n1.
What is the InChIKey of 6-bromo-N-[2-(1-methylpyrazol-3-yl)ethyl]-1,2,3,4-tetrahydronaphthalen-2-amine?
The InChIKey is KLSKFAJUENRQGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrN3/c1-20-9-7-15(19-20)6-8-18-16-5-3-12-10-14(17)4-2-13(12)11-16/h2,4,7,9-10,16,18H,3,5-6,8,11H2,1H3.
What are the key properties of 6-bromo-N-[2-(1-methylpyrazol-3-yl)ethyl]-1,2,3,4-tetrahydronaphthalen-2-amine?
6-bromo-N-[2-(1-methylpyrazol-3-yl)ethyl]-1,2,3,4-tetrahydronaphthalen-2-amine has a molecular weight of 334.26 g/mol, XLogP of 2.87, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-N-[2-(1-methylpyrazol-3-yl)ethyl]-1,2,3,4-tetrahydronaphthalen-2-amine is sourced from PubChem (CID 104629094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).