2-[4-[[1-[(2-bromophenyl)methyl]piperidin-4-yl]amino]-3-methoxyphenyl]ethanol

C21H27BrN2O2 — CID 100706701

IUPAC2-[4-[[1-[(2-bromophenyl)methyl]piperidin-4-yl]amino]-3-methoxyphenyl]ethanol
SMILESCOc1cc(CCO)ccc1NC1CCN(Cc2ccccc2Br)CC1
InChIInChI=1S/C21H27BrN2O2/c1-26-21-14-16(10-13-25)6-7-20(21)23-18-8-11-24(12-9-18)15-17-4-2-3-5-19(17)22/h2-7,14,18,23,25H,8-13,15H2,1H3
InChIKeyQTXGLLZFOMNWAA-UHFFFAOYSA-N
MW419.36 g/mol
LogP4.07
Rot. Bonds7

About 2-[4-[[1-[(2-bromophenyl)methyl]piperidin-4-yl]amino]-3-methoxyphenyl]ethanol

2-[4-[[1-[(2-bromophenyl)methyl]piperidin-4-yl]amino]-3-methoxyphenyl]ethanol (PubChem CID 100706701) has the molecular formula C21H27BrN2O2 and a molecular weight of 419.36 g/mol. Its IUPAC name is 2-[4-[[1-[(2-bromophenyl)methyl]piperidin-4-yl]amino]-3-methoxyphenyl]ethanol.

Molecular Properties

Compound Name2-[4-[[1-[(2-bromophenyl)methyl]piperidin-4-yl]amino]-3-methoxyphenyl]ethanol
PubChem CID100706701
Molecular FormulaC21H27BrN2O2
Molecular Weight419.36 g/mol
Exact Mass418.13
IUPAC Name2-[4-[[1-[(2-bromophenyl)methyl]piperidin-4-yl]amino]-3-methoxyphenyl]ethanol
SMILESCOc1cc(CCO)ccc1NC1CCN(Cc2ccccc2Br)CC1
InChIInChI=1S/C21H27BrN2O2/c1-26-21-14-16(10-13-25)6-7-20(21)23-18-8-11-24(12-9-18)15-17-4-2-3-5-19(17)22/h2-7,14,18,23,25H,8-13,15H2,1H3
InChIKeyQTXGLLZFOMNWAA-UHFFFAOYSA-N
XLogP4.07
TPSA44.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.36
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[4-[(2-bromophenyl)methyl]piperazin-1-yl]methyl]-2,6-dimethoxyphenol
CID 1131780
1-[(2-chlorophenyl)methyl]-N-(2-methoxyphenyl)piperidin-4-amine
CID 3362451
N-(2-bromophenyl)-1-[(2-ethoxyphenyl)methyl]piperidin-4-amine
CID 4568305
1-[(2-bromophenyl)methyl]-4-[(2-methoxyphenyl)methyl]piperazine
CID 1126311
N-(4-bromophenyl)-1-[(2-bromophenyl)methyl]piperidin-4-amine
CID 5244470
N-(2,4-dimethoxyphenyl)-1-[(4-methoxy-3-phenylmethoxyphenyl)methyl]piperidin-4-amine
CID 4222218
N-[[1-[(2-bromophenyl)methyl]piperidin-4-yl]methyl]acetamide
CID 113223431
1-[1-[(2-bromophenyl)methyl]piperidin-4-yl]-N-methylmethanamine
CID 55138055
N-(3,4-dimethylphenyl)-1-[(2-methoxyphenyl)methyl]piperidin-4-amine
CID 3373355
2-(3-cyclopropyloxy-4-methoxyphenyl)ethanol
CID 117297599
N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(2-methoxyphenyl)methyl]piperidine-4-carboxamide
CID 30137323
1-[(2,5-dimethoxyphenyl)methyl]-N-(2-fluorophenyl)piperidin-4-amine
CID 7357181

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[1-[(2-bromophenyl)methyl]piperidin-4-yl]amino]-3-methoxyphenyl]ethanol?
The IUPAC name of 2-[4-[[1-[(2-bromophenyl)methyl]piperidin-4-yl]amino]-3-methoxyphenyl]ethanol (CID 100706701) is 2-[4-[[1-[(2-bromophenyl)methyl]piperidin-4-yl]amino]-3-methoxyphenyl]ethanol.
What is the SMILES notation for 2-[4-[[1-[(2-bromophenyl)methyl]piperidin-4-yl]amino]-3-methoxyphenyl]ethanol?
The canonical SMILES for 2-[4-[[1-[(2-bromophenyl)methyl]piperidin-4-yl]amino]-3-methoxyphenyl]ethanol is COc1cc(CCO)ccc1NC1CCN(Cc2ccccc2Br)CC1.
What is the InChIKey of 2-[4-[[1-[(2-bromophenyl)methyl]piperidin-4-yl]amino]-3-methoxyphenyl]ethanol?
The InChIKey is QTXGLLZFOMNWAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27BrN2O2/c1-26-21-14-16(10-13-25)6-7-20(21)23-18-8-11-24(12-9-18)15-17-4-2-3-5-19(17)22/h2-7,14,18,23,25H,8-13,15H2,1H3.
What are the key properties of 2-[4-[[1-[(2-bromophenyl)methyl]piperidin-4-yl]amino]-3-methoxyphenyl]ethanol?
2-[4-[[1-[(2-bromophenyl)methyl]piperidin-4-yl]amino]-3-methoxyphenyl]ethanol has a molecular weight of 419.36 g/mol, XLogP of 4.07, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[1-[(2-bromophenyl)methyl]piperidin-4-yl]amino]-3-methoxyphenyl]ethanol is sourced from PubChem (CID 100706701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).