1-benzyl-N-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]piperidin-4-amine;dihydrochloride

C27H31BrCl4N2O2 — CID 17159045

IUPAC1-benzyl-N-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]piperidin-4-amine;dihydrochloride
SMILESCOc1cc(CNC2CCN(Cc3ccccc3)CC2)cc(Br)c1OCc1ccc(Cl)cc1Cl.Cl.Cl
InChIInChI=1S/C27H29BrCl2N2O2.2ClH/c1-33-26-14-20(13-24(28)27(26)34-18-21-7-8-22(29)15-25(21)30)16-31-23-9-11-32(12-10-23)17-19-5-3-2-4-6-19;;/h2-8,13-15,23,31H,9-12,16-18H2,1H3;2*1H
InChIKeyBZHZCVLRHBJVBN-UHFFFAOYSA-N
MW637.27 g/mol
LogP7.94
Rot. Bonds9

About 1-benzyl-N-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]piperidin-4-amine;dihydrochloride

1-benzyl-N-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]piperidin-4-amine;dihydrochloride (PubChem CID 17159045) has the molecular formula C27H31BrCl4N2O2 and a molecular weight of 637.27 g/mol. Its IUPAC name is 1-benzyl-N-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]piperidin-4-amine;dihydrochloride.

Molecular Properties

Compound Name1-benzyl-N-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]piperidin-4-amine;dihydrochloride
PubChem CID17159045
Molecular FormulaC27H31BrCl4N2O2
Molecular Weight637.27 g/mol
Exact Mass634.03
IUPAC Name1-benzyl-N-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]piperidin-4-amine;dihydrochloride
SMILESCOc1cc(CNC2CCN(Cc3ccccc3)CC2)cc(Br)c1OCc1ccc(Cl)cc1Cl.Cl.Cl
InChIInChI=1S/C27H29BrCl2N2O2.2ClH/c1-33-26-14-20(13-24(28)27(26)34-18-21-7-8-22(29)15-25(21)30)16-31-23-9-11-32(12-10-23)17-19-5-3-2-4-6-19;;/h2-8,13-15,23,31H,9-12,16-18H2,1H3;2*1H
InChIKeyBZHZCVLRHBJVBN-UHFFFAOYSA-N
XLogP7.94
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.27
LogP ≤ 57.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-benzyl-N-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]piperidin-4-amine
CID 17159125
N-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]cyclopentanamine
CID 4715582
1-benzyl-N-[[2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]piperidin-4-amine;dihydrochloride
CID 17159053
1-benzyl-N-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methyl]piperidin-4-amine
CID 17159161
N-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]cyclooctanamine;hydrochloride
CID 17331547
N-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]cyclohexanamine
CID 4721362
N-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]cycloheptanamine
CID 4720191
N-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-phenylethanamine;hydrochloride
CID 17289857
1-benzyl-N-[[2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]piperidin-4-amine;dihydrochloride
CID 17159436
1-benzyl-N-[[2-[(2,4-dichlorophenyl)methoxy]naphthalen-1-yl]methyl]piperidin-4-amine;dihydrochloride
CID 17159061
N-[[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]cyclohexanamine
CID 4721628
N-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-morpholin-4-ylethanamine;dihydrochloride
CID 17294716

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-N-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]piperidin-4-amine;dihydrochloride?
The IUPAC name of 1-benzyl-N-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]piperidin-4-amine;dihydrochloride (CID 17159045) is 1-benzyl-N-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]piperidin-4-amine;dihydrochloride.
What is the SMILES notation for 1-benzyl-N-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]piperidin-4-amine;dihydrochloride?
The canonical SMILES for 1-benzyl-N-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]piperidin-4-amine;dihydrochloride is COc1cc(CNC2CCN(Cc3ccccc3)CC2)cc(Br)c1OCc1ccc(Cl)cc1Cl.Cl.Cl.
What is the InChIKey of 1-benzyl-N-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]piperidin-4-amine;dihydrochloride?
The InChIKey is BZHZCVLRHBJVBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29BrCl2N2O2.2ClH/c1-33-26-14-20(13-24(28)27(26)34-18-21-7-8-22(29)15-25(21)30)16-31-23-9-11-32(12-10-23)17-19-5-3-2-4-6-19;;/h2-8,13-15,23,31H,9-12,16-18H2,1H3;2*1H.
What are the key properties of 1-benzyl-N-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]piperidin-4-amine;dihydrochloride?
1-benzyl-N-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]piperidin-4-amine;dihydrochloride has a molecular weight of 637.27 g/mol, XLogP of 7.94, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-N-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]piperidin-4-amine;dihydrochloride is sourced from PubChem (CID 17159045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).