3-bromo-2-methyl-N-[(1-methylpiperidin-3-yl)methyl]aniline

C14H21BrN2 — CID 107629665

IUPAC3-bromo-2-methyl-N-[(1-methylpiperidin-3-yl)methyl]aniline
SMILESCc1c(Br)cccc1NCC1CCCN(C)C1
InChIInChI=1S/C14H21BrN2/c1-11-13(15)6-3-7-14(11)16-9-12-5-4-8-17(2)10-12/h3,6-7,12,16H,4-5,8-10H2,1-2H3
InChIKeySKMALYPLMULYJN-UHFFFAOYSA-N
MW297.24 g/mol
LogP3.51
Rot. Bonds3

About 3-bromo-2-methyl-N-[(1-methylpiperidin-3-yl)methyl]aniline

3-bromo-2-methyl-N-[(1-methylpiperidin-3-yl)methyl]aniline (PubChem CID 107629665) has the molecular formula C14H21BrN2 and a molecular weight of 297.24 g/mol. Its IUPAC name is 3-bromo-2-methyl-N-[(1-methylpiperidin-3-yl)methyl]aniline.

Molecular Properties

Compound Name3-bromo-2-methyl-N-[(1-methylpiperidin-3-yl)methyl]aniline
PubChem CID107629665
Molecular FormulaC14H21BrN2
Molecular Weight297.24 g/mol
Exact Mass296.09
IUPAC Name3-bromo-2-methyl-N-[(1-methylpiperidin-3-yl)methyl]aniline
SMILESCc1c(Br)cccc1NCC1CCCN(C)C1
InChIInChI=1S/C14H21BrN2/c1-11-13(15)6-3-7-14(11)16-9-12-5-4-8-17(2)10-12/h3,6-7,12,16H,4-5,8-10H2,1-2H3
InChIKeySKMALYPLMULYJN-UHFFFAOYSA-N
XLogP3.51
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.24
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2,3-dimethyl-N-[(1-methylpiperidin-3-yl)methyl]aniline
CID 62655606
N,2-dimethyl-3-[(1-methylpiperidin-3-yl)methylamino]benzamide
CID 62658463
2-fluoro-N-[(1-methylpiperidin-3-yl)methyl]aniline
CID 62655960
3-bromo-2-methyl-N-[(4-methylcyclohexyl)methyl]aniline
CID 107629684
N-[(1-methylpiperidin-3-yl)methyl]-5,6,7,8-tetrahydronaphthalen-1-amine
CID 62655412
2-fluoro-6-[(1-methylpiperidin-3-yl)methylamino]benzoic acid
CID 79522921
4-bromo-2,5-difluoro-N-[(1-methylpiperidin-3-yl)methyl]aniline
CID 107609339
5-bromo-2-fluoro-N-[(1-methylpiperidin-3-yl)methyl]aniline
CID 62654177
1-[2-[(1-methylpiperidin-3-yl)methylamino]phenyl]ethanol
CID 62658137
3-bromo-4-[(1-methylpiperidin-3-yl)methylamino]benzoic acid
CID 82801301
N-(3-bromo-2-methylphenyl)-3-(methylaminomethyl)piperidine-1-sulfonamide
CID 106088172
N-[(1-methylpiperidin-3-yl)methyl]-2-morpholin-4-ylaniline
CID 62659401

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-methyl-N-[(1-methylpiperidin-3-yl)methyl]aniline?
The IUPAC name of 3-bromo-2-methyl-N-[(1-methylpiperidin-3-yl)methyl]aniline (CID 107629665) is 3-bromo-2-methyl-N-[(1-methylpiperidin-3-yl)methyl]aniline.
What is the SMILES notation for 3-bromo-2-methyl-N-[(1-methylpiperidin-3-yl)methyl]aniline?
The canonical SMILES for 3-bromo-2-methyl-N-[(1-methylpiperidin-3-yl)methyl]aniline is Cc1c(Br)cccc1NCC1CCCN(C)C1.
What is the InChIKey of 3-bromo-2-methyl-N-[(1-methylpiperidin-3-yl)methyl]aniline?
The InChIKey is SKMALYPLMULYJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrN2/c1-11-13(15)6-3-7-14(11)16-9-12-5-4-8-17(2)10-12/h3,6-7,12,16H,4-5,8-10H2,1-2H3.
What are the key properties of 3-bromo-2-methyl-N-[(1-methylpiperidin-3-yl)methyl]aniline?
3-bromo-2-methyl-N-[(1-methylpiperidin-3-yl)methyl]aniline has a molecular weight of 297.24 g/mol, XLogP of 3.51, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-methyl-N-[(1-methylpiperidin-3-yl)methyl]aniline is sourced from PubChem (CID 107629665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).