1-benzyl-N-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methyl]piperidin-4-amine

C27H31BrN2O — CID 17159394

IUPAC1-benzyl-N-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methyl]piperidin-4-amine
SMILESCc1ccc(COc2ccc(Br)cc2CNC2CCN(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C27H31BrN2O/c1-21-7-9-23(10-8-21)20-31-27-12-11-25(28)17-24(27)18-29-26-13-15-30(16-14-26)19-22-5-3-2-4-6-22/h2-12,17,26,29H,13-16,18-20H2,1H3
InChIKeyQPIAOXASSPGXGM-UHFFFAOYSA-N
MW479.46 g/mol
LogP6.09
Rot. Bonds8

About 1-benzyl-N-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methyl]piperidin-4-amine

1-benzyl-N-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methyl]piperidin-4-amine (PubChem CID 17159394) has the molecular formula C27H31BrN2O and a molecular weight of 479.46 g/mol. Its IUPAC name is 1-benzyl-N-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methyl]piperidin-4-amine.

Molecular Properties

Compound Name1-benzyl-N-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methyl]piperidin-4-amine
PubChem CID17159394
Molecular FormulaC27H31BrN2O
Molecular Weight479.46 g/mol
Exact Mass478.16
IUPAC Name1-benzyl-N-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methyl]piperidin-4-amine
SMILESCc1ccc(COc2ccc(Br)cc2CNC2CCN(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C27H31BrN2O/c1-21-7-9-23(10-8-21)20-31-27-12-11-25(28)17-24(27)18-29-26-13-15-30(16-14-26)19-22-5-3-2-4-6-22/h2-12,17,26,29H,13-16,18-20H2,1H3
InChIKeyQPIAOXASSPGXGM-UHFFFAOYSA-N
XLogP6.09
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.46
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-benzyl-N-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methyl]piperidin-4-amine with MolForge

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Related Compounds

N-[(5-bromo-2-phenylmethoxyphenyl)methyl]cycloheptanamine
CID 4720524
N-[(5-bromo-2-phenylmethoxyphenyl)methyl]cyclooctanamine;hydrochloride
CID 17331537
1-benzyl-N-[[3-[(4-methylphenyl)methoxy]phenyl]methyl]piperidin-4-amine;dihydrochloride
CID 17159389
1-benzyl-N-[[3-methoxy-2-[(4-methylphenyl)methoxy]phenyl]methyl]piperidin-4-amine
CID 17159370
1-benzyl-N-[[3-methoxy-2-[(4-methylphenyl)methoxy]phenyl]methyl]piperidin-4-amine;dihydrochloride
CID 17159369
1-benzyl-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]piperidin-4-amine;ethane
CID 142128624
1-benzyl-N-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]piperidin-4-amine;dihydrochloride
CID 17159086
1-benzyl-N-[[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]piperidin-4-amine;dihydrochloride
CID 17159260
N-[[5-bromo-2-[(2-methylphenyl)methoxy]phenyl]methyl]cyclopropanamine
CID 43277669
N-[[5-chloro-2-[(4-methylphenyl)methoxy]phenyl]methyl]cyclopropanamine
CID 17055759
N-[[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methyl]cyclohexanamine
CID 4721508
N-[[5-chloro-2-[(4-methylphenyl)methoxy]phenyl]methyl]cyclopropanamine;hydrochloride
CID 17055758

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-N-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methyl]piperidin-4-amine?
The IUPAC name of 1-benzyl-N-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methyl]piperidin-4-amine (CID 17159394) is 1-benzyl-N-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methyl]piperidin-4-amine.
What is the SMILES notation for 1-benzyl-N-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methyl]piperidin-4-amine?
The canonical SMILES for 1-benzyl-N-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methyl]piperidin-4-amine is Cc1ccc(COc2ccc(Br)cc2CNC2CCN(Cc3ccccc3)CC2)cc1.
What is the InChIKey of 1-benzyl-N-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methyl]piperidin-4-amine?
The InChIKey is QPIAOXASSPGXGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31BrN2O/c1-21-7-9-23(10-8-21)20-31-27-12-11-25(28)17-24(27)18-29-26-13-15-30(16-14-26)19-22-5-3-2-4-6-22/h2-12,17,26,29H,13-16,18-20H2,1H3.
What are the key properties of 1-benzyl-N-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methyl]piperidin-4-amine?
1-benzyl-N-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methyl]piperidin-4-amine has a molecular weight of 479.46 g/mol, XLogP of 6.09, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-N-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methyl]piperidin-4-amine is sourced from PubChem (CID 17159394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).