2-bromo-5-[(4-methylpiperidin-1-yl)methyl]aniline

C13H19BrN2 — CID 115556945

IUPAC2-bromo-5-[(4-methylpiperidin-1-yl)methyl]aniline
SMILESCC1CCN(Cc2ccc(Br)c(N)c2)CC1
InChIInChI=1S/C13H19BrN2/c1-10-4-6-16(7-5-10)9-11-2-3-12(14)13(15)8-11/h2-3,8,10H,4-7,9,15H2,1H3
InChIKeySRBDFDSOFOILMI-UHFFFAOYSA-N
MW283.21 g/mol
LogP3.26
Rot. Bonds2

About 2-bromo-5-[(4-methylpiperidin-1-yl)methyl]aniline

2-bromo-5-[(4-methylpiperidin-1-yl)methyl]aniline (PubChem CID 115556945) has the molecular formula C13H19BrN2 and a molecular weight of 283.21 g/mol. Its IUPAC name is 2-bromo-5-[(4-methylpiperidin-1-yl)methyl]aniline.

Molecular Properties

Compound Name2-bromo-5-[(4-methylpiperidin-1-yl)methyl]aniline
PubChem CID115556945
Molecular FormulaC13H19BrN2
Molecular Weight283.21 g/mol
Exact Mass282.07
IUPAC Name2-bromo-5-[(4-methylpiperidin-1-yl)methyl]aniline
SMILESCC1CCN(Cc2ccc(Br)c(N)c2)CC1
InChIInChI=1S/C13H19BrN2/c1-10-4-6-16(7-5-10)9-11-2-3-12(14)13(15)8-11/h2-3,8,10H,4-7,9,15H2,1H3
InChIKeySRBDFDSOFOILMI-UHFFFAOYSA-N
XLogP3.26
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.21
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-bromo-5-[(4-propylpiperazin-1-yl)methyl]aniline
CID 115556962
1-[(3-amino-4-bromophenyl)methyl]-N,N-diethylpyrrolidin-3-amine
CID 115557189
4-methyl-1-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]piperidine
CID 53443850
1-[1-[(3-amino-4-bromophenyl)methyl]pyrrolidin-3-yl]ethanol
CID 112624535
2-bromo-5-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]aniline
CID 115557190
1-[(4-bromo-3-nitrophenyl)methyl]-4-methylpiperidine
CID 113335244
2-bromo-5-[(3,4-dimethoxypyrrolidin-1-yl)methyl]aniline
CID 103531057
2-bromo-5-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)aniline
CID 115557236
5-(8-azaspiro[4.5]decan-8-ylmethyl)-2-bromoaniline
CID 115557187
1-[(3-bromo-4-fluorophenyl)methyl]-4-methylazepane
CID 63623198
1-[(3,4-dichlorophenyl)methyl]-4-methylpiperidine
CID 22197662
[1-[(3-amino-4-bromophenyl)methyl]-3-methylpyrrolidin-2-yl]methanol
CID 102777799

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-[(4-methylpiperidin-1-yl)methyl]aniline?
The IUPAC name of 2-bromo-5-[(4-methylpiperidin-1-yl)methyl]aniline (CID 115556945) is 2-bromo-5-[(4-methylpiperidin-1-yl)methyl]aniline.
What is the SMILES notation for 2-bromo-5-[(4-methylpiperidin-1-yl)methyl]aniline?
The canonical SMILES for 2-bromo-5-[(4-methylpiperidin-1-yl)methyl]aniline is CC1CCN(Cc2ccc(Br)c(N)c2)CC1.
What is the InChIKey of 2-bromo-5-[(4-methylpiperidin-1-yl)methyl]aniline?
The InChIKey is SRBDFDSOFOILMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2/c1-10-4-6-16(7-5-10)9-11-2-3-12(14)13(15)8-11/h2-3,8,10H,4-7,9,15H2,1H3.
What are the key properties of 2-bromo-5-[(4-methylpiperidin-1-yl)methyl]aniline?
2-bromo-5-[(4-methylpiperidin-1-yl)methyl]aniline has a molecular weight of 283.21 g/mol, XLogP of 3.26, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-[(4-methylpiperidin-1-yl)methyl]aniline is sourced from PubChem (CID 115556945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).