N-benzyl-4-[(1S)-1-piperazin-1-ylpentyl]aniline;dihydrochloride

C22H33Cl2N3 — CID 171308846

IUPACN-benzyl-4-[(1S)-1-piperazin-1-ylpentyl]aniline;dihydrochloride
SMILESCCCC[C@@H](c1ccc(NCc2ccccc2)cc1)N1CCNCC1.Cl.Cl
InChIInChI=1S/C22H31N3.2ClH/c1-2-3-9-22(25-16-14-23-15-17-25)20-10-12-21(13-11-20)24-18-19-7-5-4-6-8-19;;/h4-8,10-13,22-24H,2-3,9,14-18H2,1H3;2*1H/t22-;;/m0../s1
InChIKeyIPQPMFIMJAQVTO-IKXQUJFKSA-N
MW410.43 g/mol
LogP5.28
Rot. Bonds8

About N-benzyl-4-[(1S)-1-piperazin-1-ylpentyl]aniline;dihydrochloride

N-benzyl-4-[(1S)-1-piperazin-1-ylpentyl]aniline;dihydrochloride (PubChem CID 171308846) has the molecular formula C22H33Cl2N3 and a molecular weight of 410.43 g/mol. Its IUPAC name is N-benzyl-4-[(1S)-1-piperazin-1-ylpentyl]aniline;dihydrochloride.

Molecular Properties

Compound NameN-benzyl-4-[(1S)-1-piperazin-1-ylpentyl]aniline;dihydrochloride
PubChem CID171308846
Molecular FormulaC22H33Cl2N3
Molecular Weight410.43 g/mol
Exact Mass409.21
IUPAC NameN-benzyl-4-[(1S)-1-piperazin-1-ylpentyl]aniline;dihydrochloride
SMILESCCCC[C@@H](c1ccc(NCc2ccccc2)cc1)N1CCNCC1.Cl.Cl
InChIInChI=1S/C22H31N3.2ClH/c1-2-3-9-22(25-16-14-23-15-17-25)20-10-12-21(13-11-20)24-18-19-7-5-4-6-8-19;;/h4-8,10-13,22-24H,2-3,9,14-18H2,1H3;2*1H/t22-;;/m0../s1
InChIKeyIPQPMFIMJAQVTO-IKXQUJFKSA-N
XLogP5.28
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.43
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-benzyl-4-[(1S)-1-piperazin-1-ylbutyl]aniline
CID 171275088
(2S)-2-[4-(benzylamino)phenyl]-2-piperazin-1-ylethanol
CID 171182941
(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
N-benzyl-4-[(1R)-1-piperazin-1-ylethyl]aniline
CID 171287688
(3S)-3-[4-(benzylamino)phenyl]-3-piperazin-1-ylpropanenitrile
CID 171305908
1-[(1S)-1-(4-tert-butylphenyl)pentyl]piperazine;dihydrochloride
CID 171308868
N-benzyl-4-[(R)-cyclopropyl(piperazin-1-yl)methyl]aniline;dihydrochloride
CID 171287703
1-[(1R)-1-(4-phenoxyphenyl)hexyl]piperazine;dihydrochloride
CID 171308008
1-[(1R)-1-naphthalen-2-ylpentyl]piperazine;dihydrochloride
CID 171307529
1-[(1R)-1-(4-methylsulfanylphenyl)pentyl]piperazine;dihydrochloride
CID 171308234
1-[(1R)-1-(4-phenylphenyl)butyl]piperazine;dihydrochloride
CID 171292164

Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-[(1S)-1-piperazin-1-ylpentyl]aniline;dihydrochloride?
The IUPAC name of N-benzyl-4-[(1S)-1-piperazin-1-ylpentyl]aniline;dihydrochloride (CID 171308846) is N-benzyl-4-[(1S)-1-piperazin-1-ylpentyl]aniline;dihydrochloride.
What is the SMILES notation for N-benzyl-4-[(1S)-1-piperazin-1-ylpentyl]aniline;dihydrochloride?
The canonical SMILES for N-benzyl-4-[(1S)-1-piperazin-1-ylpentyl]aniline;dihydrochloride is CCCC[C@@H](c1ccc(NCc2ccccc2)cc1)N1CCNCC1.Cl.Cl.
What is the InChIKey of N-benzyl-4-[(1S)-1-piperazin-1-ylpentyl]aniline;dihydrochloride?
The InChIKey is IPQPMFIMJAQVTO-IKXQUJFKSA-N. The full InChI is InChI=1S/C22H31N3.2ClH/c1-2-3-9-22(25-16-14-23-15-17-25)20-10-12-21(13-11-20)24-18-19-7-5-4-6-8-19;;/h4-8,10-13,22-24H,2-3,9,14-18H2,1H3;2*1H/t22-;;/m0../s1.
What are the key properties of N-benzyl-4-[(1S)-1-piperazin-1-ylpentyl]aniline;dihydrochloride?
N-benzyl-4-[(1S)-1-piperazin-1-ylpentyl]aniline;dihydrochloride has a molecular weight of 410.43 g/mol, XLogP of 5.28, 8 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-ylpentyl]aniline;dihydrochloride is sourced from PubChem (CID 171308846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).