N-benzyl-4-[(1S)-1-piperazin-1-ylbutyl]aniline

C21H29N3 — CID 171275088

IUPACN-benzyl-4-[(1S)-1-piperazin-1-ylbutyl]aniline
SMILESCCC[C@@H](c1ccc(NCc2ccccc2)cc1)N1CCNCC1
InChIInChI=1S/C21H29N3/c1-2-6-21(24-15-13-22-14-16-24)19-9-11-20(12-10-19)23-17-18-7-4-3-5-8-18/h3-5,7-12,21-23H,2,6,13-17H2,1H3/t21-/m0/s1
InChIKeyDEBLJVGDGLGKCK-NRFANRHFSA-N
MW323.48 g/mol
LogP4.05
Rot. Bonds7

About N-benzyl-4-[(1S)-1-piperazin-1-ylbutyl]aniline

N-benzyl-4-[(1S)-1-piperazin-1-ylbutyl]aniline (PubChem CID 171275088) has the molecular formula C21H29N3 and a molecular weight of 323.48 g/mol. Its IUPAC name is N-benzyl-4-[(1S)-1-piperazin-1-ylbutyl]aniline.

Molecular Properties

Compound NameN-benzyl-4-[(1S)-1-piperazin-1-ylbutyl]aniline
PubChem CID171275088
Molecular FormulaC21H29N3
Molecular Weight323.48 g/mol
Exact Mass323.24
IUPAC NameN-benzyl-4-[(1S)-1-piperazin-1-ylbutyl]aniline
SMILESCCC[C@@H](c1ccc(NCc2ccccc2)cc1)N1CCNCC1
InChIInChI=1S/C21H29N3/c1-2-6-21(24-15-13-22-14-16-24)19-9-11-20(12-10-19)23-17-18-7-4-3-5-8-18/h3-5,7-12,21-23H,2,6,13-17H2,1H3/t21-/m0/s1
InChIKeyDEBLJVGDGLGKCK-NRFANRHFSA-N
XLogP4.05
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.48
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-benzyl-4-[(1S)-1-piperazin-1-ylpentyl]aniline;dihydrochloride
CID 171308846
(2S)-2-[4-(benzylamino)phenyl]-2-piperazin-1-ylethanol
CID 171182941
N-benzyl-4-[(1R)-1-piperazin-1-ylethyl]aniline
CID 171287688
(3S)-3-[4-(benzylamino)phenyl]-3-piperazin-1-ylpropanenitrile
CID 171305908
(3S)-3-[4-(benzylamino)phenyl]-3-piperazin-1-ylpropanenitrile;dihydrochloride
CID 171305909
N-benzyl-4-[(1S)-2,2-dimethyl-1-piperazin-1-ylpropyl]aniline;dihydrochloride
CID 171275095
1-[(1R)-1-(4-phenylphenyl)butyl]piperazine;dihydrochloride
CID 171292164
1-[(1S)-1-(4-iodophenyl)butyl]piperazine
CID 171276051
N-benzyl-4-[(R)-cyclopropyl(piperazin-1-yl)methyl]aniline;dihydrochloride
CID 171287703
N-benzyl-4-[(R)-cyclobutyl(piperazin-1-yl)methyl]aniline;dihydrochloride
CID 171287705
1-[(1R)-1-(3-phenylphenyl)butyl]piperazine
CID 171295754
1-[(1S)-1-(3-phenylphenyl)butyl]piperazine;dihydrochloride
CID 171283135

Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-[(1S)-1-piperazin-1-ylbutyl]aniline?
The IUPAC name of N-benzyl-4-[(1S)-1-piperazin-1-ylbutyl]aniline (CID 171275088) is N-benzyl-4-[(1S)-1-piperazin-1-ylbutyl]aniline.
What is the SMILES notation for N-benzyl-4-[(1S)-1-piperazin-1-ylbutyl]aniline?
The canonical SMILES for N-benzyl-4-[(1S)-1-piperazin-1-ylbutyl]aniline is CCC[C@@H](c1ccc(NCc2ccccc2)cc1)N1CCNCC1.
What is the InChIKey of N-benzyl-4-[(1S)-1-piperazin-1-ylbutyl]aniline?
The InChIKey is DEBLJVGDGLGKCK-NRFANRHFSA-N. The full InChI is InChI=1S/C21H29N3/c1-2-6-21(24-15-13-22-14-16-24)19-9-11-20(12-10-19)23-17-18-7-4-3-5-8-18/h3-5,7-12,21-23H,2,6,13-17H2,1H3/t21-/m0/s1.
What are the key properties of N-benzyl-4-[(1S)-1-piperazin-1-ylbutyl]aniline?
N-benzyl-4-[(1S)-1-piperazin-1-ylbutyl]aniline has a molecular weight of 323.48 g/mol, XLogP of 4.05, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-[(1S)-1-piperazin-1-ylbutyl]aniline is sourced from PubChem (CID 171275088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).