3-bromo-4-[(3-methylpiperidin-1-yl)methyl]aniline

C13H19BrN2 — CID 60795850

IUPAC3-bromo-4-[(3-methylpiperidin-1-yl)methyl]aniline
SMILESCC1CCCN(Cc2ccc(N)cc2Br)C1
InChIInChI=1S/C13H19BrN2/c1-10-3-2-6-16(8-10)9-11-4-5-12(15)7-13(11)14/h4-5,7,10H,2-3,6,8-9,15H2,1H3
InChIKeyUKSFEDFIBQWRBQ-UHFFFAOYSA-N
MW283.21 g/mol
LogP3.26
Rot. Bonds2

About 3-bromo-4-[(3-methylpiperidin-1-yl)methyl]aniline

3-bromo-4-[(3-methylpiperidin-1-yl)methyl]aniline (PubChem CID 60795850) has the molecular formula C13H19BrN2 and a molecular weight of 283.21 g/mol. Its IUPAC name is 3-bromo-4-[(3-methylpiperidin-1-yl)methyl]aniline.

Molecular Properties

Compound Name3-bromo-4-[(3-methylpiperidin-1-yl)methyl]aniline
PubChem CID60795850
Molecular FormulaC13H19BrN2
Molecular Weight283.21 g/mol
Exact Mass282.07
IUPAC Name3-bromo-4-[(3-methylpiperidin-1-yl)methyl]aniline
SMILESCC1CCCN(Cc2ccc(N)cc2Br)C1
InChIInChI=1S/C13H19BrN2/c1-10-3-2-6-16(8-10)9-11-4-5-12(15)7-13(11)14/h4-5,7,10H,2-3,6,8-9,15H2,1H3
InChIKeyUKSFEDFIBQWRBQ-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

1-[(4-amino-2-bromophenyl)methyl]piperidin-3-ol
CID 60791980
1-[(2-bromophenyl)methyl]-3-methylpiperidine
CID 60644748
4-methoxy-3-[(3-methylpiperidin-1-yl)methyl]aniline
CID 43134589
1-[(4-amino-2-bromophenyl)methyl]pyrrolidin-3-ol
CID 62941685
N-[[3-bromo-4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]cyclopropanamine
CID 102768872
methyl 3-bromo-4-[(3-methylpiperidin-1-yl)methyl]benzoate
CID 102766941
4-[[(3S)-3-methylpiperidin-1-yl]methyl]aniline
CID 28720719
3-bromo-4-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methyl]aniline
CID 79174436
3-bromo-4-[(3-piperidin-1-ylpyrrolidin-1-yl)methyl]aniline
CID 63171631
3-fluoro-4-[(4-methylazepan-1-yl)methyl]aniline
CID 64769448
1-[(2-bromo-5-methoxyphenyl)methyl]-3-methylpiperidine
CID 65326691
3-bromo-4-[(2,6-dimethylpiperidin-1-yl)methyl]aniline
CID 54918462

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[(3-methylpiperidin-1-yl)methyl]aniline?
The IUPAC name of 3-bromo-4-[(3-methylpiperidin-1-yl)methyl]aniline (CID 60795850) is 3-bromo-4-[(3-methylpiperidin-1-yl)methyl]aniline.
What is the SMILES notation for 3-bromo-4-[(3-methylpiperidin-1-yl)methyl]aniline?
The canonical SMILES for 3-bromo-4-[(3-methylpiperidin-1-yl)methyl]aniline is CC1CCCN(Cc2ccc(N)cc2Br)C1.
What is the InChIKey of 3-bromo-4-[(3-methylpiperidin-1-yl)methyl]aniline?
The InChIKey is UKSFEDFIBQWRBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2/c1-10-3-2-6-16(8-10)9-11-4-5-12(15)7-13(11)14/h4-5,7,10H,2-3,6,8-9,15H2,1H3.
What are the key properties of 3-bromo-4-[(3-methylpiperidin-1-yl)methyl]aniline?
3-bromo-4-[(3-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 3-bromo-4-[(3-methylpiperidin-1-yl)methyl]aniline is sourced from PubChem (CID 60795850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).