2-bromo-3-[(2,3-dimethylpiperidin-1-yl)methyl]aniline

C14H21BrN2 — CID 114048507

IUPAC2-bromo-3-[(2,3-dimethylpiperidin-1-yl)methyl]aniline
SMILESCC1CCCN(Cc2cccc(N)c2Br)C1C
InChIInChI=1S/C14H21BrN2/c1-10-5-4-8-17(11(10)2)9-12-6-3-7-13(16)14(12)15/h3,6-7,10-11H,4-5,8-9,16H2,1-2H3
InChIKeyNUWRUCSUICFOGS-UHFFFAOYSA-N
MW297.24 g/mol
LogP3.65
Rot. Bonds2

About 2-bromo-3-[(2,3-dimethylpiperidin-1-yl)methyl]aniline

2-bromo-3-[(2,3-dimethylpiperidin-1-yl)methyl]aniline (PubChem CID 114048507) has the molecular formula C14H21BrN2 and a molecular weight of 297.24 g/mol. Its IUPAC name is 2-bromo-3-[(2,3-dimethylpiperidin-1-yl)methyl]aniline.

Molecular Properties

Compound Name2-bromo-3-[(2,3-dimethylpiperidin-1-yl)methyl]aniline
PubChem CID114048507
Molecular FormulaC14H21BrN2
Molecular Weight297.24 g/mol
Exact Mass296.09
IUPAC Name2-bromo-3-[(2,3-dimethylpiperidin-1-yl)methyl]aniline
SMILESCC1CCCN(Cc2cccc(N)c2Br)C1C
InChIInChI=1S/C14H21BrN2/c1-10-5-4-8-17(11(10)2)9-12-6-3-7-13(16)14(12)15/h3,6-7,10-11H,4-5,8-9,16H2,1-2H3
InChIKeyNUWRUCSUICFOGS-UHFFFAOYSA-N
XLogP3.65
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.24
LogP ≤ 53.65
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

[3-[(2,3-dimethylpiperidin-1-yl)methyl]-2-pyridinyl]methanamine
CID 62895699
N-[[2-[(2,3-dimethylpiperidin-1-yl)methyl]phenyl]methyl]-2-methylpropan-2-amine
CID 62413529
[3-[(2,3-dimethylpiperidin-1-yl)methyl]-2-pyridinyl]hydrazine
CID 62472034
methyl 2-[2-[(2,3-dimethylpiperidin-1-yl)methyl]phenyl]acetate
CID 115462840
2-bromo-3-[(4-ethoxypiperidin-1-yl)methyl]aniline
CID 114048479
N-(3-amino-2-methylphenyl)-2-(2,3-dimethylpiperidin-1-yl)acetamide
CID 62125474
2-bromo-3-[(2-ethylthiomorpholin-4-yl)methyl]aniline
CID 114048533
[4-[(2,3-dimethylpiperidin-1-yl)methyl]phenyl]methanol
CID 112631290
2-bromo-3-[(3,4-dimethoxypyrrolidin-1-yl)methyl]aniline
CID 114048541
1-[(5-bromofuran-3-yl)methyl]-2,3-dimethylpiperidine
CID 131020830
2-[[2-[(dimethylamino)methyl]pyrrolidin-1-yl]methyl]aniline
CID 62885023
1-[3-[(2,3-dimethylpiperidin-1-yl)methyl]furan-2-yl]-N-methylmethanamine
CID 62413521

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-[(2,3-dimethylpiperidin-1-yl)methyl]aniline?
The IUPAC name of 2-bromo-3-[(2,3-dimethylpiperidin-1-yl)methyl]aniline (CID 114048507) is 2-bromo-3-[(2,3-dimethylpiperidin-1-yl)methyl]aniline.
What is the SMILES notation for 2-bromo-3-[(2,3-dimethylpiperidin-1-yl)methyl]aniline?
The canonical SMILES for 2-bromo-3-[(2,3-dimethylpiperidin-1-yl)methyl]aniline is CC1CCCN(Cc2cccc(N)c2Br)C1C.
What is the InChIKey of 2-bromo-3-[(2,3-dimethylpiperidin-1-yl)methyl]aniline?
The InChIKey is NUWRUCSUICFOGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrN2/c1-10-5-4-8-17(11(10)2)9-12-6-3-7-13(16)14(12)15/h3,6-7,10-11H,4-5,8-9,16H2,1-2H3.
What are the key properties of 2-bromo-3-[(2,3-dimethylpiperidin-1-yl)methyl]aniline?
2-bromo-3-[(2,3-dimethylpiperidin-1-yl)methyl]aniline has a molecular weight of 297.24 g/mol, XLogP of 3.65, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-[(2,3-dimethylpiperidin-1-yl)methyl]aniline is sourced from PubChem (CID 114048507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).