N-benzyl-4-[(1S)-2,2-dimethyl-1-piperazin-1-ylpropyl]aniline;dihydrochloride

C22H33Cl2N3 — CID 171275095

IUPACN-benzyl-4-[(1S)-2,2-dimethyl-1-piperazin-1-ylpropyl]aniline;dihydrochloride
SMILESCC(C)(C)[C@@H](c1ccc(NCc2ccccc2)cc1)N1CCNCC1.Cl.Cl
InChIInChI=1S/C22H31N3.2ClH/c1-22(2,3)21(25-15-13-23-14-16-25)19-9-11-20(12-10-19)24-17-18-7-5-4-6-8-18;;/h4-12,21,23-24H,13-17H2,1-3H3;2*1H/t21-;;/m1../s1
InChIKeyPHXCAUCMWQKMAV-GHVWMZMZSA-N
MW410.43 g/mol
LogP5.13
Rot. Bonds5

About N-benzyl-4-[(1S)-2,2-dimethyl-1-piperazin-1-ylpropyl]aniline;dihydrochloride

N-benzyl-4-[(1S)-2,2-dimethyl-1-piperazin-1-ylpropyl]aniline;dihydrochloride (PubChem CID 171275095) has the molecular formula C22H33Cl2N3 and a molecular weight of 410.43 g/mol. Its IUPAC name is N-benzyl-4-[(1S)-2,2-dimethyl-1-piperazin-1-ylpropyl]aniline;dihydrochloride.

Molecular Properties

Compound NameN-benzyl-4-[(1S)-2,2-dimethyl-1-piperazin-1-ylpropyl]aniline;dihydrochloride
PubChem CID171275095
Molecular FormulaC22H33Cl2N3
Molecular Weight410.43 g/mol
Exact Mass409.21
IUPAC NameN-benzyl-4-[(1S)-2,2-dimethyl-1-piperazin-1-ylpropyl]aniline;dihydrochloride
SMILESCC(C)(C)[C@@H](c1ccc(NCc2ccccc2)cc1)N1CCNCC1.Cl.Cl
InChIInChI=1S/C22H31N3.2ClH/c1-22(2,3)21(25-15-13-23-14-16-25)19-9-11-20(12-10-19)24-17-18-7-5-4-6-8-18;;/h4-12,21,23-24H,13-17H2,1-3H3;2*1H/t21-;;/m1../s1
InChIKeyPHXCAUCMWQKMAV-GHVWMZMZSA-N
XLogP5.13
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.43
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-benzyl-4-[(1R)-1-piperazin-1-ylethyl]aniline
CID 171287688
N-benzyl-4-[(R)-cyclopropyl(piperazin-1-yl)methyl]aniline;dihydrochloride
CID 171287703
N-benzyl-4-[(1S)-1-piperazin-1-ylbutyl]aniline
CID 171275088
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-[(R)-cyclobutyl(piperazin-1-yl)methyl]aniline;dihydrochloride
CID 171287705
(3S)-3-[4-(benzylamino)phenyl]-3-piperazin-1-ylpropanenitrile;dihydrochloride
CID 171305909
(3S)-3-[4-(benzylamino)phenyl]-3-piperazin-1-ylpropanenitrile
CID 171305908
1-[(1R)-1-(4-ethoxyphenyl)-2,2-dimethylpropyl]piperazine;dihydrochloride
CID 171287107
1-[(1S)-1-[4-(difluoromethoxy)phenyl]-2,2-dimethylpropyl]piperazine;dihydrochloride
CID 171278260
1-[(1R)-2,2-dimethyl-1-(3-phenylmethoxyphenyl)propyl]piperazine
CID 171293821
1-(3,3-dimethyl-1-phenylbutan-2-yl)piperazine
CID 58172183

Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-[(1S)-2,2-dimethyl-1-piperazin-1-ylpropyl]aniline;dihydrochloride?
The IUPAC name of N-benzyl-4-[(1S)-2,2-dimethyl-1-piperazin-1-ylpropyl]aniline;dihydrochloride (CID 171275095) is N-benzyl-4-[(1S)-2,2-dimethyl-1-piperazin-1-ylpropyl]aniline;dihydrochloride.
What is the SMILES notation for N-benzyl-4-[(1S)-2,2-dimethyl-1-piperazin-1-ylpropyl]aniline;dihydrochloride?
The canonical SMILES for N-benzyl-4-[(1S)-2,2-dimethyl-1-piperazin-1-ylpropyl]aniline;dihydrochloride is CC(C)(C)[C@@H](c1ccc(NCc2ccccc2)cc1)N1CCNCC1.Cl.Cl.
What is the InChIKey of N-benzyl-4-[(1S)-2,2-dimethyl-1-piperazin-1-ylpropyl]aniline;dihydrochloride?
The InChIKey is PHXCAUCMWQKMAV-GHVWMZMZSA-N. The full InChI is InChI=1S/C22H31N3.2ClH/c1-22(2,3)21(25-15-13-23-14-16-25)19-9-11-20(12-10-19)24-17-18-7-5-4-6-8-18;;/h4-12,21,23-24H,13-17H2,1-3H3;2*1H/t21-;;/m1../s1.
What are the key properties of N-benzyl-4-[(1S)-2,2-dimethyl-1-piperazin-1-ylpropyl]aniline;dihydrochloride?
N-benzyl-4-[(1S)-2,2-dimethyl-1-piperazin-1-ylpropyl]aniline;dihydrochloride has a molecular weight of 410.43 g/mol, XLogP of 5.13, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-[(1S)-2,2-dimethyl-1-piperazin-1-ylpropyl]aniline;dihydrochloride is sourced from PubChem (CID 171275095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).