N-benzyl-4-bromo-N-(piperidin-4-ylmethyl)aniline;hydrochloride

C19H24BrClN2 — CID 90018953

IUPACN-benzyl-4-bromo-N-(piperidin-4-ylmethyl)aniline;hydrochloride
SMILESBrc1ccc(N(Cc2ccccc2)CC2CCNCC2)cc1.Cl
InChIInChI=1S/C19H23BrN2.ClH/c20-18-6-8-19(9-7-18)22(14-16-4-2-1-3-5-16)15-17-10-12-21-13-11-17;/h1-9,17,21H,10-15H2;1H
InChIKeySGOYIBIWDUWQFX-UHFFFAOYSA-N
MW395.77 g/mol
LogP4.88
Rot. Bonds5

About N-benzyl-4-bromo-N-(piperidin-4-ylmethyl)aniline;hydrochloride

N-benzyl-4-bromo-N-(piperidin-4-ylmethyl)aniline;hydrochloride (PubChem CID 90018953) has the molecular formula C19H24BrClN2 and a molecular weight of 395.77 g/mol. Its IUPAC name is N-benzyl-4-bromo-N-(piperidin-4-ylmethyl)aniline;hydrochloride.

Molecular Properties

Compound NameN-benzyl-4-bromo-N-(piperidin-4-ylmethyl)aniline;hydrochloride
PubChem CID90018953
Molecular FormulaC19H24BrClN2
Molecular Weight395.77 g/mol
Exact Mass394.08
IUPAC NameN-benzyl-4-bromo-N-(piperidin-4-ylmethyl)aniline;hydrochloride
SMILESBrc1ccc(N(Cc2ccccc2)CC2CCNCC2)cc1.Cl
InChIInChI=1S/C19H23BrN2.ClH/c20-18-6-8-19(9-7-18)22(14-16-4-2-1-3-5-16)15-17-10-12-21-13-11-17;/h1-9,17,21H,10-15H2;1H
InChIKeySGOYIBIWDUWQFX-UHFFFAOYSA-N
XLogP4.88
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.77
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-bromo-N-(piperidin-4-ylmethyl)aniline;hydrochloride?
The IUPAC name of N-benzyl-4-bromo-N-(piperidin-4-ylmethyl)aniline;hydrochloride (CID 90018953) is N-benzyl-4-bromo-N-(piperidin-4-ylmethyl)aniline;hydrochloride.
What is the SMILES notation for N-benzyl-4-bromo-N-(piperidin-4-ylmethyl)aniline;hydrochloride?
The canonical SMILES for N-benzyl-4-bromo-N-(piperidin-4-ylmethyl)aniline;hydrochloride is Brc1ccc(N(Cc2ccccc2)CC2CCNCC2)cc1.Cl.
What is the InChIKey of N-benzyl-4-bromo-N-(piperidin-4-ylmethyl)aniline;hydrochloride?
The InChIKey is SGOYIBIWDUWQFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23BrN2.ClH/c20-18-6-8-19(9-7-18)22(14-16-4-2-1-3-5-16)15-17-10-12-21-13-11-17;/h1-9,17,21H,10-15H2;1H.
What are the key properties of N-benzyl-4-bromo-N-(piperidin-4-ylmethyl)aniline;hydrochloride?
N-benzyl-4-bromo-N-(piperidin-4-ylmethyl)aniline;hydrochloride has a molecular weight of 395.77 g/mol, XLogP of 4.88, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-bromo-N-(piperidin-4-ylmethyl)aniline;hydrochloride is sourced from PubChem (CID 90018953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).