3-bromo-2-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)methyl]aniline

C13H17BrN2 — CID 114462333

IUPAC3-bromo-2-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)methyl]aniline
SMILESCC1=CCN(Cc2c(N)cccc2Br)CC1
InChIInChI=1S/C13H17BrN2/c1-10-5-7-16(8-6-10)9-11-12(14)3-2-4-13(11)15/h2-5H,6-9,15H2,1H3
InChIKeyYXLMJCGUDBMGDL-UHFFFAOYSA-N
MW281.20 g/mol
LogP3.18
Rot. Bonds2

About 3-bromo-2-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)methyl]aniline

3-bromo-2-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)methyl]aniline (PubChem CID 114462333) has the molecular formula C13H17BrN2 and a molecular weight of 281.20 g/mol. Its IUPAC name is 3-bromo-2-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)methyl]aniline.

Molecular Properties

Compound Name3-bromo-2-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)methyl]aniline
PubChem CID114462333
Molecular FormulaC13H17BrN2
Molecular Weight281.20 g/mol
Exact Mass280.06
IUPAC Name3-bromo-2-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)methyl]aniline
SMILESCC1=CCN(Cc2c(N)cccc2Br)CC1
InChIInChI=1S/C13H17BrN2/c1-10-5-7-16(8-6-10)9-11-12(14)3-2-4-13(11)15/h2-5H,6-9,15H2,1H3
InChIKeyYXLMJCGUDBMGDL-UHFFFAOYSA-N
XLogP3.18
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.20
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(azocan-1-ylmethyl)-3-bromoaniline
CID 43349679
4-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)methyl]aniline
CID 82364120
2-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)methyl]-1,3-benzoxazol-4-amine
CID 114462231
1-[(2-amino-6-bromophenyl)methyl]-N,N-diethylpyrrolidin-3-amine
CID 55159357
3-bromo-2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]aniline
CID 43349667
5-chloro-2-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)methyl]aniline
CID 114462450
5-fluoro-2-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)methyl]aniline
CID 114462374
3-bromo-2-[(2-ethylpyrrolidin-1-yl)methyl]aniline
CID 60973615
2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)-3-bromoaniline
CID 43620149
3-bromo-2-[(2-methylimidazol-1-yl)methyl]aniline
CID 43168957
1-[(2-amino-6-bromophenyl)methyl]-N-methylpiperidine-4-carboxamide
CID 43575533
2-[1-[(2-amino-6-bromophenyl)methyl]piperidin-4-yl]oxyethanol
CID 82696390

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)methyl]aniline?
The IUPAC name of 3-bromo-2-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)methyl]aniline (CID 114462333) is 3-bromo-2-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)methyl]aniline.
What is the SMILES notation for 3-bromo-2-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)methyl]aniline?
The canonical SMILES for 3-bromo-2-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)methyl]aniline is CC1=CCN(Cc2c(N)cccc2Br)CC1.
What is the InChIKey of 3-bromo-2-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)methyl]aniline?
The InChIKey is YXLMJCGUDBMGDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2/c1-10-5-7-16(8-6-10)9-11-12(14)3-2-4-13(11)15/h2-5H,6-9,15H2,1H3.
What are the key properties of 3-bromo-2-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)methyl]aniline?
3-bromo-2-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)methyl]aniline has a molecular weight of 281.20 g/mol, XLogP of 3.18, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)methyl]aniline is sourced from PubChem (CID 114462333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).