3-[(4-butan-2-ylpiperazin-1-yl)methyl]-4-chloroaniline

C15H24ClN3 — CID 62774579

IUPAC3-[(4-butan-2-ylpiperazin-1-yl)methyl]-4-chloroaniline
SMILESCCC(C)N1CCN(Cc2cc(N)ccc2Cl)CC1
InChIInChI=1S/C15H24ClN3/c1-3-12(2)19-8-6-18(7-9-19)11-13-10-14(17)4-5-15(13)16/h4-5,10,12H,3,6-9,11,17H2,1-2H3
InChIKeyYSGLKNUTBMIFCT-UHFFFAOYSA-N
MW281.83 g/mol
LogP2.84
Rot. Bonds4

About 3-[(4-butan-2-ylpiperazin-1-yl)methyl]-4-chloroaniline

3-[(4-butan-2-ylpiperazin-1-yl)methyl]-4-chloroaniline (PubChem CID 62774579) has the molecular formula C15H24ClN3 and a molecular weight of 281.83 g/mol. Its IUPAC name is 3-[(4-butan-2-ylpiperazin-1-yl)methyl]-4-chloroaniline.

Molecular Properties

Compound Name3-[(4-butan-2-ylpiperazin-1-yl)methyl]-4-chloroaniline
PubChem CID62774579
Molecular FormulaC15H24ClN3
Molecular Weight281.83 g/mol
Exact Mass281.17
IUPAC Name3-[(4-butan-2-ylpiperazin-1-yl)methyl]-4-chloroaniline
SMILESCCC(C)N1CCN(Cc2cc(N)ccc2Cl)CC1
InChIInChI=1S/C15H24ClN3/c1-3-12(2)19-8-6-18(7-9-19)11-13-10-14(17)4-5-15(13)16/h4-5,10,12H,3,6-9,11,17H2,1-2H3
InChIKeyYSGLKNUTBMIFCT-UHFFFAOYSA-N
XLogP2.84
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.83
LogP ≤ 52.84
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

4-[(4-butan-2-ylpiperazin-1-yl)methyl]-3-chloroaniline
CID 55117451
4-[(4-butan-2-ylpiperazin-1-yl)methyl]-3-chlorobenzenecarbothioamide
CID 102666225
1-butan-2-yl-4-[(4-chlorophenyl)methyl]piperazine
CID 2878740
[4-[(4-butan-2-ylpiperazin-1-yl)methyl]phenyl]methanamine
CID 62772849
4-bromo-3-[(4-propan-2-ylpiperazin-1-yl)methyl]aniline
CID 113281289
3-[(4-butan-2-ylpiperazin-1-yl)methyl]pyridin-2-amine
CID 55116433
1-benzyl-4-[(2R)-butan-2-yl]piperazine
CID 2248321
1-butan-2-yl-4-[(2,4,5-trimethoxyphenyl)methyl]piperazine
CID 3150606
1-[(5-amino-2-chlorophenyl)methyl]-N,N-diethylpyrrolidin-3-amine
CID 63171749
3-chloro-4-[(4-methylpiperazin-1-yl)methyl]aniline
CID 28721933
1-[(5-amino-2-chlorophenyl)methyl]azetidin-3-ol
CID 68627657
2-[4-[(2-chloro-5-fluorophenyl)methyl]piperazin-1-yl]pentanenitrile
CID 102616073

Frequently Asked Questions

What is the IUPAC name of 3-[(4-butan-2-ylpiperazin-1-yl)methyl]-4-chloroaniline?
The IUPAC name of 3-[(4-butan-2-ylpiperazin-1-yl)methyl]-4-chloroaniline (CID 62774579) is 3-[(4-butan-2-ylpiperazin-1-yl)methyl]-4-chloroaniline.
What is the SMILES notation for 3-[(4-butan-2-ylpiperazin-1-yl)methyl]-4-chloroaniline?
The canonical SMILES for 3-[(4-butan-2-ylpiperazin-1-yl)methyl]-4-chloroaniline is CCC(C)N1CCN(Cc2cc(N)ccc2Cl)CC1.
What is the InChIKey of 3-[(4-butan-2-ylpiperazin-1-yl)methyl]-4-chloroaniline?
The InChIKey is YSGLKNUTBMIFCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24ClN3/c1-3-12(2)19-8-6-18(7-9-19)11-13-10-14(17)4-5-15(13)16/h4-5,10,12H,3,6-9,11,17H2,1-2H3.
What are the key properties of 3-[(4-butan-2-ylpiperazin-1-yl)methyl]-4-chloroaniline?
3-[(4-butan-2-ylpiperazin-1-yl)methyl]-4-chloroaniline has a molecular weight of 281.83 g/mol, XLogP of 2.84, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-butan-2-ylpiperazin-1-yl)methyl]-4-chloroaniline is sourced from PubChem (CID 62774579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).