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

3-(1-Piperidinylmethyl)aniline
CID 6484331
2-Bromo-5-methylaniline
CID 6422065
2-Bromo-N,N,5-trimethylaniline
CID 3355354
5-Bromo-2-[(dimethylamino)methyl]aniline
CID 79712483
3-(2-(4-Methylpiperidin-1-yl)ethyl)aniline
CID 28720818
2-[(4-Benzylpiperazin-1-yl)methyl]-5-bromoaniline
CID 124254088
2-bromo-N-ethyl-5-(trifluoromethyl)aniline
CID 108126325
2-[(4-bromophenyl)methyl]-3,4-dihydro-1H-isoquinolin-5-amine
CID 54903984
3-Amino-4-bromostyrene
CID 12241451
2-Bromo-N,5-dimethylaniline
CID 50998703
2-bromo-N-ethyl-5-methylaniline
CID 71055565
[1-(2-Bromo-4-fluorophenyl)piperidin-4-yl]methanamine
CID 57985696

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).