N-[2-(1-butylpiperidin-2-yl)ethyl]-N-phenyl-1,2,3,4-tetrahydronaphthalen-2-amine;hydrochloride

C27H39ClN2 — CID 24782955

IUPACN-[2-(1-butylpiperidin-2-yl)ethyl]-N-phenyl-1,2,3,4-tetrahydronaphthalen-2-amine;hydrochloride
SMILESCCCCN1CCCCC1CCN(c1ccccc1)C1CCc2ccccc2C1.Cl
InChIInChI=1S/C27H38N2.ClH/c1-2-3-19-28-20-10-9-13-25(28)18-21-29(26-14-5-4-6-15-26)27-17-16-23-11-7-8-12-24(23)22-27;/h4-8,11-12,14-15,25,27H,2-3,9-10,13,16-22H2,1H3;1H
InChIKeyPYROBIFHBGTSRJ-UHFFFAOYSA-N
MW427.08 g/mol
LogP6.52
Rot. Bonds8

About N-[2-(1-butylpiperidin-2-yl)ethyl]-N-phenyl-1,2,3,4-tetrahydronaphthalen-2-amine;hydrochloride

N-[2-(1-butylpiperidin-2-yl)ethyl]-N-phenyl-1,2,3,4-tetrahydronaphthalen-2-amine;hydrochloride (PubChem CID 24782955) has the molecular formula C27H39ClN2 and a molecular weight of 427.08 g/mol. Its IUPAC name is N-[2-(1-butylpiperidin-2-yl)ethyl]-N-phenyl-1,2,3,4-tetrahydronaphthalen-2-amine;hydrochloride.

Molecular Properties

Compound NameN-[2-(1-butylpiperidin-2-yl)ethyl]-N-phenyl-1,2,3,4-tetrahydronaphthalen-2-amine;hydrochloride
PubChem CID24782955
Molecular FormulaC27H39ClN2
Molecular Weight427.08 g/mol
Exact Mass426.28
IUPAC NameN-[2-(1-butylpiperidin-2-yl)ethyl]-N-phenyl-1,2,3,4-tetrahydronaphthalen-2-amine;hydrochloride
SMILESCCCCN1CCCCC1CCN(c1ccccc1)C1CCc2ccccc2C1.Cl
InChIInChI=1S/C27H38N2.ClH/c1-2-3-19-28-20-10-9-13-25(28)18-21-29(26-14-5-4-6-15-26)27-17-16-23-11-7-8-12-24(23)22-27;/h4-8,11-12,14-15,25,27H,2-3,9-10,13,16-22H2,1H3;1H
InChIKeyPYROBIFHBGTSRJ-UHFFFAOYSA-N
XLogP6.52
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.08
LogP ≤ 56.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[2-(1-butylpiperidin-2-yl)ethyl]-N-phenyl-1,2,3,4-tetrahydronaphthalen-2-amine;hydrochloride?
The IUPAC name of N-[2-(1-butylpiperidin-2-yl)ethyl]-N-phenyl-1,2,3,4-tetrahydronaphthalen-2-amine;hydrochloride (CID 24782955) is N-[2-(1-butylpiperidin-2-yl)ethyl]-N-phenyl-1,2,3,4-tetrahydronaphthalen-2-amine;hydrochloride.
What is the SMILES notation for N-[2-(1-butylpiperidin-2-yl)ethyl]-N-phenyl-1,2,3,4-tetrahydronaphthalen-2-amine;hydrochloride?
The canonical SMILES for N-[2-(1-butylpiperidin-2-yl)ethyl]-N-phenyl-1,2,3,4-tetrahydronaphthalen-2-amine;hydrochloride is CCCCN1CCCCC1CCN(c1ccccc1)C1CCc2ccccc2C1.Cl.
What is the InChIKey of N-[2-(1-butylpiperidin-2-yl)ethyl]-N-phenyl-1,2,3,4-tetrahydronaphthalen-2-amine;hydrochloride?
The InChIKey is PYROBIFHBGTSRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N2.ClH/c1-2-3-19-28-20-10-9-13-25(28)18-21-29(26-14-5-4-6-15-26)27-17-16-23-11-7-8-12-24(23)22-27;/h4-8,11-12,14-15,25,27H,2-3,9-10,13,16-22H2,1H3;1H.
What are the key properties of N-[2-(1-butylpiperidin-2-yl)ethyl]-N-phenyl-1,2,3,4-tetrahydronaphthalen-2-amine;hydrochloride?
N-[2-(1-butylpiperidin-2-yl)ethyl]-N-phenyl-1,2,3,4-tetrahydronaphthalen-2-amine;hydrochloride has a molecular weight of 427.08 g/mol, XLogP of 6.52, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1-butylpiperidin-2-yl)ethyl]-N-phenyl-1,2,3,4-tetrahydronaphthalen-2-amine;hydrochloride is sourced from PubChem (CID 24782955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).