3-bromo-4-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]aniline

C16H24BrN3 — CID 62995649

IUPAC3-bromo-4-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]aniline
SMILESNc1ccc(N2CCC(CN3CCCC3)CC2)c(Br)c1
InChIInChI=1S/C16H24BrN3/c17-15-11-14(18)3-4-16(15)20-9-5-13(6-10-20)12-19-7-1-2-8-19/h3-4,11,13H,1-2,5-10,12,18H2
InChIKeyJFCIQOXSLBNTBU-UHFFFAOYSA-N
MW338.29 g/mol
LogP3.34
Rot. Bonds3

About 3-bromo-4-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]aniline

3-bromo-4-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]aniline (PubChem CID 62995649) has the molecular formula C16H24BrN3 and a molecular weight of 338.29 g/mol. Its IUPAC name is 3-bromo-4-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]aniline.

Molecular Properties

Compound Name3-bromo-4-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]aniline
PubChem CID62995649
Molecular FormulaC16H24BrN3
Molecular Weight338.29 g/mol
Exact Mass337.12
IUPAC Name3-bromo-4-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]aniline
SMILESNc1ccc(N2CCC(CN3CCCC3)CC2)c(Br)c1
InChIInChI=1S/C16H24BrN3/c17-15-11-14(18)3-4-16(15)20-9-5-13(6-10-20)12-19-7-1-2-8-19/h3-4,11,13H,1-2,5-10,12,18H2
InChIKeyJFCIQOXSLBNTBU-UHFFFAOYSA-N
XLogP3.34
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 ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-bromo-4-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzonitrile
CID 82697658
4-bromo-5-fluoro-2-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]aniline
CID 116735900
2-[1-(4-amino-2-bromophenyl)pyrrolidin-3-yl]ethanol
CID 114796896
1-(4-amino-2-bromophenyl)pyrrolidin-3-ol
CID 62917357
[5-fluoro-2-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]phenyl]methanamine
CID 63008035
5-amino-2-[4-(morpholin-4-ylmethyl)piperidin-1-yl]benzonitrile
CID 22228094
[1-(4-amino-2-fluorophenyl)piperidin-4-yl]methanol
CID 43133145
5-bromo-2-[4-(cyclopropylmethyl)piperazin-1-yl]benzonitrile
CID 112694683
[3-bromo-5-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]phenyl]methanamine
CID 102813941
1-(2,4-dibromophenyl)piperidin-4-amine
CID 61474438
1-[[1-(2,4-dinitrophenyl)piperidin-4-yl]methyl]azepane
CID 55828375
3-bromo-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)aniline
CID 66391697

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]aniline?
The IUPAC name of 3-bromo-4-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]aniline (CID 62995649) is 3-bromo-4-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]aniline.
What is the SMILES notation for 3-bromo-4-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]aniline?
The canonical SMILES for 3-bromo-4-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]aniline is Nc1ccc(N2CCC(CN3CCCC3)CC2)c(Br)c1.
What is the InChIKey of 3-bromo-4-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]aniline?
The InChIKey is JFCIQOXSLBNTBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24BrN3/c17-15-11-14(18)3-4-16(15)20-9-5-13(6-10-20)12-19-7-1-2-8-19/h3-4,11,13H,1-2,5-10,12,18H2.
What are the key properties of 3-bromo-4-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]aniline?
3-bromo-4-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]aniline has a molecular weight of 338.29 g/mol, XLogP of 3.34, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]aniline is sourced from PubChem (CID 62995649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).