N-benzyl-4-[(R)-cyclopropyl(piperazin-1-yl)methyl]aniline;dihydrochloride

C21H29Cl2N3 — CID 171287703

IUPACN-benzyl-4-[(R)-cyclopropyl(piperazin-1-yl)methyl]aniline;dihydrochloride
SMILESCl.Cl.c1ccc(CNc2ccc([C@@H](C3CC3)N3CCNCC3)cc2)cc1
InChIInChI=1S/C21H27N3.2ClH/c1-2-4-17(5-3-1)16-23-20-10-8-19(9-11-20)21(18-6-7-18)24-14-12-22-13-15-24;;/h1-5,8-11,18,21-23H,6-7,12-16H2;2*1H/t21-;;/m1../s1
InChIKeyTZPFPKUHFYQIDD-GHVWMZMZSA-N
MW394.39 g/mol
LogP4.50
Rot. Bonds6

About N-benzyl-4-[(R)-cyclopropyl(piperazin-1-yl)methyl]aniline;dihydrochloride

N-benzyl-4-[(R)-cyclopropyl(piperazin-1-yl)methyl]aniline;dihydrochloride (PubChem CID 171287703) has the molecular formula C21H29Cl2N3 and a molecular weight of 394.39 g/mol. Its IUPAC name is N-benzyl-4-[(R)-cyclopropyl(piperazin-1-yl)methyl]aniline;dihydrochloride.

Molecular Properties

Compound NameN-benzyl-4-[(R)-cyclopropyl(piperazin-1-yl)methyl]aniline;dihydrochloride
PubChem CID171287703
Molecular FormulaC21H29Cl2N3
Molecular Weight394.39 g/mol
Exact Mass393.17
IUPAC NameN-benzyl-4-[(R)-cyclopropyl(piperazin-1-yl)methyl]aniline;dihydrochloride
SMILESCl.Cl.c1ccc(CNc2ccc([C@@H](C3CC3)N3CCNCC3)cc2)cc1
InChIInChI=1S/C21H27N3.2ClH/c1-2-4-17(5-3-1)16-23-20-10-8-19(9-11-20)21(18-6-7-18)24-14-12-22-13-15-24;;/h1-5,8-11,18,21-23H,6-7,12-16H2;2*1H/t21-;;/m1../s1
InChIKeyTZPFPKUHFYQIDD-GHVWMZMZSA-N
XLogP4.50
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.39
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-benzyl-4-[(R)-cyclobutyl(piperazin-1-yl)methyl]aniline;dihydrochloride
CID 171287705
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;dihydrochloride
CID 171305909
(2S)-2-[4-(benzylamino)phenyl]-2-piperazin-1-ylethanol
CID 171182941
(3S)-3-[4-(benzylamino)phenyl]-3-piperazin-1-ylpropanenitrile
CID 171305908
N-benzyl-4-[(1S)-1-piperazin-1-ylbutyl]aniline
CID 171275088
N-benzyl-4-[(1S)-1-piperazin-1-ylpentyl]aniline;dihydrochloride
CID 171308846
1-[cyclobutyl(phenyl)methyl]piperazine
CID 82288990
N-[4-[(R)-cyclopropyl(piperazin-1-yl)methyl]phenyl]acetamide;dihydrochloride
CID 171291177
1-[(R)-cyclopropyl-(4-propan-2-ylphenyl)methyl]piperazine;dihydrochloride
CID 171286878
4-[(S)-amino(cyclopropyl)methyl]-N-benzylaniline
CID 171221091

Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-[(R)-cyclopropyl(piperazin-1-yl)methyl]aniline;dihydrochloride?
The IUPAC name of N-benzyl-4-[(R)-cyclopropyl(piperazin-1-yl)methyl]aniline;dihydrochloride (CID 171287703) is N-benzyl-4-[(R)-cyclopropyl(piperazin-1-yl)methyl]aniline;dihydrochloride.
What is the SMILES notation for N-benzyl-4-[(R)-cyclopropyl(piperazin-1-yl)methyl]aniline;dihydrochloride?
The canonical SMILES for N-benzyl-4-[(R)-cyclopropyl(piperazin-1-yl)methyl]aniline;dihydrochloride is Cl.Cl.c1ccc(CNc2ccc([C@@H](C3CC3)N3CCNCC3)cc2)cc1.
What is the InChIKey of N-benzyl-4-[(R)-cyclopropyl(piperazin-1-yl)methyl]aniline;dihydrochloride?
The InChIKey is TZPFPKUHFYQIDD-GHVWMZMZSA-N. The full InChI is InChI=1S/C21H27N3.2ClH/c1-2-4-17(5-3-1)16-23-20-10-8-19(9-11-20)21(18-6-7-18)24-14-12-22-13-15-24;;/h1-5,8-11,18,21-23H,6-7,12-16H2;2*1H/t21-;;/m1../s1.
What are the key properties of N-benzyl-4-[(R)-cyclopropyl(piperazin-1-yl)methyl]aniline;dihydrochloride?
N-benzyl-4-[(R)-cyclopropyl(piperazin-1-yl)methyl]aniline;dihydrochloride has a molecular weight of 394.39 g/mol, XLogP of 4.50, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-[(R)-cyclopropyl(piperazin-1-yl)methyl]aniline;dihydrochloride is sourced from PubChem (CID 171287703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).