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

C16H24BrN3 — CID 63171631

IUPAC3-bromo-4-[(3-piperidin-1-ylpyrrolidin-1-yl)methyl]aniline
SMILESNc1ccc(CN2CCC(N3CCCCC3)C2)c(Br)c1
InChIInChI=1S/C16H24BrN3/c17-16-10-14(18)5-4-13(16)11-19-9-6-15(12-19)20-7-2-1-3-8-20/h4-5,10,15H,1-3,6-9,11-12,18H2
InChIKeyCDTXEAXWVKBGHV-UHFFFAOYSA-N
MW338.29 g/mol
LogP3.09
Rot. Bonds3

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

3-bromo-4-[(3-piperidin-1-ylpyrrolidin-1-yl)methyl]aniline (PubChem CID 63171631) has the molecular formula C16H24BrN3 and a molecular weight of 338.29 g/mol. Its IUPAC name is 3-bromo-4-[(3-piperidin-1-ylpyrrolidin-1-yl)methyl]aniline.

Molecular Properties

Compound Name3-bromo-4-[(3-piperidin-1-ylpyrrolidin-1-yl)methyl]aniline
PubChem CID63171631
Molecular FormulaC16H24BrN3
Molecular Weight338.29 g/mol
Exact Mass337.12
IUPAC Name3-bromo-4-[(3-piperidin-1-ylpyrrolidin-1-yl)methyl]aniline
SMILESNc1ccc(CN2CCC(N3CCCCC3)C2)c(Br)c1
InChIInChI=1S/C16H24BrN3/c17-16-10-14(18)5-4-13(16)11-19-9-6-15(12-19)20-7-2-1-3-8-20/h4-5,10,15H,1-3,6-9,11-12,18H2
InChIKeyCDTXEAXWVKBGHV-UHFFFAOYSA-N
XLogP3.09
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.29
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-fluoro-4-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]aniline
CID 64768274
3-bromo-4-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methyl]aniline
CID 79174436
1-[(4-amino-2-bromophenyl)methyl]pyrrolidin-3-ol
CID 62941685
3-bromo-4-[(3-methylpiperidin-1-yl)methyl]aniline
CID 60795850
1-[(4-amino-2-bromophenyl)methyl]piperidin-3-ol
CID 60791980
2-bromo-5-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]aniline
CID 115557190
[5-fluoro-2-[(3-piperidin-1-ylpyrrolidin-1-yl)methyl]phenyl]methanamine
CID 63289543
4-chloro-2-[(3-piperidin-1-ylpyrrolidin-1-yl)methyl]aniline
CID 79583365
1-[1-[(4-bromophenyl)methyl]pyrrolidin-3-yl]piperidine
CID 55159178
3-[(3-piperidin-1-ylpyrrolidin-1-yl)methyl]pyridin-2-amine
CID 55157982
2-bromo-4-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]phenol
CID 82980206
2,6-dichloro-3-[(3-piperidin-1-ylpyrrolidin-1-yl)methyl]pyridine
CID 106993757

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[(3-piperidin-1-ylpyrrolidin-1-yl)methyl]aniline?
The IUPAC name of 3-bromo-4-[(3-piperidin-1-ylpyrrolidin-1-yl)methyl]aniline (CID 63171631) is 3-bromo-4-[(3-piperidin-1-ylpyrrolidin-1-yl)methyl]aniline.
What is the SMILES notation for 3-bromo-4-[(3-piperidin-1-ylpyrrolidin-1-yl)methyl]aniline?
The canonical SMILES for 3-bromo-4-[(3-piperidin-1-ylpyrrolidin-1-yl)methyl]aniline is Nc1ccc(CN2CCC(N3CCCCC3)C2)c(Br)c1.
What is the InChIKey of 3-bromo-4-[(3-piperidin-1-ylpyrrolidin-1-yl)methyl]aniline?
The InChIKey is CDTXEAXWVKBGHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24BrN3/c17-16-10-14(18)5-4-13(16)11-19-9-6-15(12-19)20-7-2-1-3-8-20/h4-5,10,15H,1-3,6-9,11-12,18H2.
What are the key properties of 3-bromo-4-[(3-piperidin-1-ylpyrrolidin-1-yl)methyl]aniline?
3-bromo-4-[(3-piperidin-1-ylpyrrolidin-1-yl)methyl]aniline has a molecular weight of 338.29 g/mol, XLogP of 3.09, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[(3-piperidin-1-ylpyrrolidin-1-yl)methyl]aniline is sourced from PubChem (CID 63171631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).