5-bromo-2-(4-cyclohexylpiperazin-1-yl)aniline

C16H24BrN3 — CID 117013658

IUPAC5-bromo-2-(4-cyclohexylpiperazin-1-yl)aniline
SMILESNc1cc(Br)ccc1N1CCN(C2CCCCC2)CC1
InChIInChI=1S/C16H24BrN3/c17-13-6-7-16(15(18)12-13)20-10-8-19(9-11-20)14-4-2-1-3-5-14/h6-7,12,14H,1-5,8-11,18H2
InChIKeyFDDGQXPLHKVDJF-UHFFFAOYSA-N
MW338.29 g/mol
LogP3.49
Rot. Bonds2

About 5-bromo-2-(4-cyclohexylpiperazin-1-yl)aniline

5-bromo-2-(4-cyclohexylpiperazin-1-yl)aniline (PubChem CID 117013658) has the molecular formula C16H24BrN3 and a molecular weight of 338.29 g/mol. Its IUPAC name is 5-bromo-2-(4-cyclohexylpiperazin-1-yl)aniline.

Molecular Properties

Compound Name5-bromo-2-(4-cyclohexylpiperazin-1-yl)aniline
PubChem CID117013658
Molecular FormulaC16H24BrN3
Molecular Weight338.29 g/mol
Exact Mass337.12
IUPAC Name5-bromo-2-(4-cyclohexylpiperazin-1-yl)aniline
SMILESNc1cc(Br)ccc1N1CCN(C2CCCCC2)CC1
InChIInChI=1S/C16H24BrN3/c17-13-6-7-16(15(18)12-13)20-10-8-19(9-11-20)14-4-2-1-3-5-14/h6-7,12,14H,1-5,8-11,18H2
InChIKeyFDDGQXPLHKVDJF-UHFFFAOYSA-N
XLogP3.49
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.29
LogP ≤ 53.49
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

2-(4-cyclopentylpiperazin-1-yl)-5-iodoaniline
CID 66079918
2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-5-bromoaniline
CID 63150572
[4-bromo-2-(4-cyclopentylpiperazin-1-yl)phenyl]methanamine
CID 62368638
4-bromo-2-(4-cyclopentylpiperazin-1-yl)-5-fluoroaniline
CID 116735846
1-(2-amino-4-bromophenyl)piperidin-4-ol
CID 24695126
5-bromo-2-(4-cyclopropylpiperazin-1-yl)benzonitrile
CID 113238334
1-[5-bromo-2-(4-cyclopropylpiperazin-1-yl)phenyl]ethanamine
CID 82972368
[5-bromo-2-(4-piperidin-1-ylpiperidin-1-yl)phenyl]methanamine
CID 114889518
5-bromo-2-(1,4-oxazepan-4-yl)aniline
CID 62988135
1-(2-amino-4-bromophenyl)azetidin-3-ol
CID 131204313
2-(5-bromo-2-chlorophenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 79929613
3-bromo-4-(4-cyclopentylpiperazin-1-yl)benzenecarboximidamide
CID 82786930

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(4-cyclohexylpiperazin-1-yl)aniline?
The IUPAC name of 5-bromo-2-(4-cyclohexylpiperazin-1-yl)aniline (CID 117013658) is 5-bromo-2-(4-cyclohexylpiperazin-1-yl)aniline.
What is the SMILES notation for 5-bromo-2-(4-cyclohexylpiperazin-1-yl)aniline?
The canonical SMILES for 5-bromo-2-(4-cyclohexylpiperazin-1-yl)aniline is Nc1cc(Br)ccc1N1CCN(C2CCCCC2)CC1.
What is the InChIKey of 5-bromo-2-(4-cyclohexylpiperazin-1-yl)aniline?
The InChIKey is FDDGQXPLHKVDJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24BrN3/c17-13-6-7-16(15(18)12-13)20-10-8-19(9-11-20)14-4-2-1-3-5-14/h6-7,12,14H,1-5,8-11,18H2.
What are the key properties of 5-bromo-2-(4-cyclohexylpiperazin-1-yl)aniline?
5-bromo-2-(4-cyclohexylpiperazin-1-yl)aniline has a molecular weight of 338.29 g/mol, XLogP of 3.49, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(4-cyclohexylpiperazin-1-yl)aniline is sourced from PubChem (CID 117013658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).