N-[[4-(4-benzylpiperazin-1-yl)-2-chlorophenyl]methyl]propan-1-amine

C21H28ClN3 — CID 114064588

IUPACN-[[4-(4-benzylpiperazin-1-yl)-2-chlorophenyl]methyl]propan-1-amine
SMILESCCCNCc1ccc(N2CCN(Cc3ccccc3)CC2)cc1Cl
InChIInChI=1S/C21H28ClN3/c1-2-10-23-16-19-8-9-20(15-21(19)22)25-13-11-24(12-14-25)17-18-6-4-3-5-7-18/h3-9,15,23H,2,10-14,16-17H2,1H3
InChIKeyDYZLNYDSGILZLA-UHFFFAOYSA-N
MW357.93 g/mol
LogP4.16
Rot. Bonds7

About N-[[4-(4-benzylpiperazin-1-yl)-2-chlorophenyl]methyl]propan-1-amine

N-[[4-(4-benzylpiperazin-1-yl)-2-chlorophenyl]methyl]propan-1-amine (PubChem CID 114064588) has the molecular formula C21H28ClN3 and a molecular weight of 357.93 g/mol. Its IUPAC name is N-[[4-(4-benzylpiperazin-1-yl)-2-chlorophenyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[4-(4-benzylpiperazin-1-yl)-2-chlorophenyl]methyl]propan-1-amine
PubChem CID114064588
Molecular FormulaC21H28ClN3
Molecular Weight357.93 g/mol
Exact Mass357.20
IUPAC NameN-[[4-(4-benzylpiperazin-1-yl)-2-chlorophenyl]methyl]propan-1-amine
SMILESCCCNCc1ccc(N2CCN(Cc3ccccc3)CC2)cc1Cl
InChIInChI=1S/C21H28ClN3/c1-2-10-23-16-19-8-9-20(15-21(19)22)25-13-11-24(12-14-25)17-18-6-4-3-5-7-18/h3-9,15,23H,2,10-14,16-17H2,1H3
InChIKeyDYZLNYDSGILZLA-UHFFFAOYSA-N
XLogP4.16
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.93
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[[4-(4-benzylpiperazin-1-yl)-2-methylphenyl]methyl]cyclopropanamine
CID 113228612
4-(4-benzylpiperazin-1-yl)-N-ethylaniline
CID 19911465
2-(4-benzylpiperazin-1-yl)-6-methyl-N-propylpyrimidin-4-amine
CID 112906857
N-[[4-(azocan-1-yl)-2-methylphenyl]methyl]propan-1-amine
CID 62134161
N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]propan-1-amine
CID 55070158
1-[4-(4-benzylpiperazin-1-yl)-2-bromophenyl]butan-2-amine;hydrochloride
CID 170890640
1-[4-(4-benzylpiperazin-1-yl)-2-bromophenyl]propan-2-amine
CID 113242044
1-[(2-chlorophenyl)methyl]-4-phenylpiperazine
CID 765042
1-[4-[3-methyl-4-(propylaminomethyl)phenyl]piperazin-1-yl]ethanone
CID 62135343
1,4,7,10-tetrabenzyl-1,4,7,10-tetrazacyclododecane
CID 160853215
3-(4-benzylpiperazin-1-yl)-N,N-dimethylaniline
CID 110454866
4-(4-benzylpiperazin-1-yl)-2-fluorophenol
CID 46737218

Frequently Asked Questions

What is the IUPAC name of N-[[4-(4-benzylpiperazin-1-yl)-2-chlorophenyl]methyl]propan-1-amine?
The IUPAC name of N-[[4-(4-benzylpiperazin-1-yl)-2-chlorophenyl]methyl]propan-1-amine (CID 114064588) is N-[[4-(4-benzylpiperazin-1-yl)-2-chlorophenyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[4-(4-benzylpiperazin-1-yl)-2-chlorophenyl]methyl]propan-1-amine?
The canonical SMILES for N-[[4-(4-benzylpiperazin-1-yl)-2-chlorophenyl]methyl]propan-1-amine is CCCNCc1ccc(N2CCN(Cc3ccccc3)CC2)cc1Cl.
What is the InChIKey of N-[[4-(4-benzylpiperazin-1-yl)-2-chlorophenyl]methyl]propan-1-amine?
The InChIKey is DYZLNYDSGILZLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28ClN3/c1-2-10-23-16-19-8-9-20(15-21(19)22)25-13-11-24(12-14-25)17-18-6-4-3-5-7-18/h3-9,15,23H,2,10-14,16-17H2,1H3.
What are the key properties of N-[[4-(4-benzylpiperazin-1-yl)-2-chlorophenyl]methyl]propan-1-amine?
N-[[4-(4-benzylpiperazin-1-yl)-2-chlorophenyl]methyl]propan-1-amine has a molecular weight of 357.93 g/mol, XLogP of 4.16, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(4-benzylpiperazin-1-yl)-2-chlorophenyl]methyl]propan-1-amine is sourced from PubChem (CID 114064588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).