1-[(2-bromo-5-methoxyphenyl)methyl]-3-methylpiperidine

C14H20BrNO — CID 65326691

IUPAC1-[(2-bromo-5-methoxyphenyl)methyl]-3-methylpiperidine
SMILESCOc1ccc(Br)c(CN2CCCC(C)C2)c1
InChIInChI=1S/C14H20BrNO/c1-11-4-3-7-16(9-11)10-12-8-13(17-2)5-6-14(12)15/h5-6,8,11H,3-4,7,9-10H2,1-2H3
InChIKeyQRXHIVNSWNBXQG-UHFFFAOYSA-N
MW298.22 g/mol
LogP3.69
Rot. Bonds3

About 1-[(2-bromo-5-methoxyphenyl)methyl]-3-methylpiperidine

1-[(2-bromo-5-methoxyphenyl)methyl]-3-methylpiperidine (PubChem CID 65326691) has the molecular formula C14H20BrNO and a molecular weight of 298.22 g/mol. Its IUPAC name is 1-[(2-bromo-5-methoxyphenyl)methyl]-3-methylpiperidine.

Molecular Properties

Compound Name1-[(2-bromo-5-methoxyphenyl)methyl]-3-methylpiperidine
PubChem CID65326691
Molecular FormulaC14H20BrNO
Molecular Weight298.22 g/mol
Exact Mass297.07
IUPAC Name1-[(2-bromo-5-methoxyphenyl)methyl]-3-methylpiperidine
SMILESCOc1ccc(Br)c(CN2CCCC(C)C2)c1
InChIInChI=1S/C14H20BrNO/c1-11-4-3-7-16(9-11)10-12-8-13(17-2)5-6-14(12)15/h5-6,8,11H,3-4,7,9-10H2,1-2H3
InChIKeyQRXHIVNSWNBXQG-UHFFFAOYSA-N
XLogP3.69
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.22
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(2-bromo-5-methoxyphenyl)methyl]-3-(bromomethyl)piperidine
CID 80679081
4-[(2-bromo-5-methoxyphenyl)methyl]-2-methyl-1,4-oxazepane
CID 65326119
1-[(2-bromo-5-methoxyphenyl)methyl]-3-(2-chloroethyl)piperidine
CID 65326785
(3S)-1-[(2-bromo-5-methoxyphenyl)methyl]pyrrolidin-3-amine
CID 115302526
(3S)-1-[(2-bromo-5-methoxyphenyl)methyl]-3-methoxypyrrolidine
CID 172647769
(3R)-1-[(2-bromo-5-methoxyphenyl)methyl]-3-methylpiperazine
CID 113345867
2-[(2-bromo-5-methoxyphenyl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline
CID 65326747
1-[(2-bromo-5-methoxyphenyl)methyl]-3-(bromomethyl)pyrrolidine
CID 80691864
1-[(2-bromophenyl)methyl]-3-methylpiperidine
CID 60644748
3-[(2-bromo-5-methoxyphenyl)methyl]-3,9-diazabicyclo[4.2.1]nonane
CID 115314259
3-[(2-bromo-5-methoxyphenyl)methyl]-9-methyl-3,9-diazabicyclo[4.2.1]nonane
CID 79174330
3-(2-bromoethyl)-1-[(2-bromo-5-methoxyphenyl)methyl]pyrrolidine
CID 114800372

Frequently Asked Questions

What is the IUPAC name of 1-[(2-bromo-5-methoxyphenyl)methyl]-3-methylpiperidine?
The IUPAC name of 1-[(2-bromo-5-methoxyphenyl)methyl]-3-methylpiperidine (CID 65326691) is 1-[(2-bromo-5-methoxyphenyl)methyl]-3-methylpiperidine.
What is the SMILES notation for 1-[(2-bromo-5-methoxyphenyl)methyl]-3-methylpiperidine?
The canonical SMILES for 1-[(2-bromo-5-methoxyphenyl)methyl]-3-methylpiperidine is COc1ccc(Br)c(CN2CCCC(C)C2)c1.
What is the InChIKey of 1-[(2-bromo-5-methoxyphenyl)methyl]-3-methylpiperidine?
The InChIKey is QRXHIVNSWNBXQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNO/c1-11-4-3-7-16(9-11)10-12-8-13(17-2)5-6-14(12)15/h5-6,8,11H,3-4,7,9-10H2,1-2H3.
What are the key properties of 1-[(2-bromo-5-methoxyphenyl)methyl]-3-methylpiperidine?
1-[(2-bromo-5-methoxyphenyl)methyl]-3-methylpiperidine has a molecular weight of 298.22 g/mol, XLogP of 3.69, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-bromo-5-methoxyphenyl)methyl]-3-methylpiperidine is sourced from PubChem (CID 65326691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).