4-(4-benzylpiperazin-1-yl)-N-(cyclopropylmethyl)aniline

C21H27N3 — CID 112722051

IUPAC4-(4-benzylpiperazin-1-yl)-N-(cyclopropylmethyl)aniline
SMILESc1ccc(CN2CCN(c3ccc(NCC4CC4)cc3)CC2)cc1
InChIInChI=1S/C21H27N3/c1-2-4-19(5-3-1)17-23-12-14-24(15-13-23)21-10-8-20(9-11-21)22-16-18-6-7-18/h1-5,8-11,18,22H,6-7,12-17H2
InChIKeyWUIGXOYCRFWGRB-UHFFFAOYSA-N
MW321.47 g/mol
LogP3.83
Rot. Bonds6

About 4-(4-benzylpiperazin-1-yl)-N-(cyclopropylmethyl)aniline

4-(4-benzylpiperazin-1-yl)-N-(cyclopropylmethyl)aniline (PubChem CID 112722051) has the molecular formula C21H27N3 and a molecular weight of 321.47 g/mol. Its IUPAC name is 4-(4-benzylpiperazin-1-yl)-N-(cyclopropylmethyl)aniline.

Molecular Properties

Compound Name4-(4-benzylpiperazin-1-yl)-N-(cyclopropylmethyl)aniline
PubChem CID112722051
Molecular FormulaC21H27N3
Molecular Weight321.47 g/mol
Exact Mass321.22
IUPAC Name4-(4-benzylpiperazin-1-yl)-N-(cyclopropylmethyl)aniline
SMILESc1ccc(CN2CCN(c3ccc(NCC4CC4)cc3)CC2)cc1
InChIInChI=1S/C21H27N3/c1-2-4-19(5-3-1)17-23-12-14-24(15-13-23)21-10-8-20(9-11-21)22-16-18-6-7-18/h1-5,8-11,18,22H,6-7,12-17H2
InChIKeyWUIGXOYCRFWGRB-UHFFFAOYSA-N
XLogP3.83
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.47
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

4-(4-benzylpiperazin-1-yl)-N-ethylaniline
CID 19911465
N-(cyclopropylmethyl)-4-(4-ethylpiperazin-1-yl)aniline
CID 112721998
4-(4-benzylpiperazin-1-yl)-N-[(4-chlorophenyl)methyl]aniline
CID 1017282
N-(cyclohexylmethyl)-4-piperidin-1-ylaniline
CID 43228030
1-benzyl-4-[4-(bromomethyl)phenyl]piperazine
CID 107079129
N-(1,3-benzodioxol-5-ylmethyl)-4-(4-benzylpiperazin-1-yl)aniline
CID 19644583
1-[4-[(4-aminocyclohexyl)methylamino]phenyl]pyrrolidin-3-amine
CID 59229868
N-benzyl-4-(4-ethylpiperazin-1-yl)aniline
CID 112721983
N-(cyclohexylmethyl)-4-(4-methylpiperidin-1-yl)aniline
CID 83949888
4-[4-[(4-benzylpiperazin-1-yl)methyl]piperidin-1-yl]aniline
CID 177362384
1,4,7,10-tetrabenzyl-1,4,7,10-tetrazacyclododecane
CID 160853215
1-benzyl-4-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]piperazine
CID 171911015

Frequently Asked Questions

What is the IUPAC name of 4-(4-benzylpiperazin-1-yl)-N-(cyclopropylmethyl)aniline?
The IUPAC name of 4-(4-benzylpiperazin-1-yl)-N-(cyclopropylmethyl)aniline (CID 112722051) is 4-(4-benzylpiperazin-1-yl)-N-(cyclopropylmethyl)aniline.
What is the SMILES notation for 4-(4-benzylpiperazin-1-yl)-N-(cyclopropylmethyl)aniline?
The canonical SMILES for 4-(4-benzylpiperazin-1-yl)-N-(cyclopropylmethyl)aniline is c1ccc(CN2CCN(c3ccc(NCC4CC4)cc3)CC2)cc1.
What is the InChIKey of 4-(4-benzylpiperazin-1-yl)-N-(cyclopropylmethyl)aniline?
The InChIKey is WUIGXOYCRFWGRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3/c1-2-4-19(5-3-1)17-23-12-14-24(15-13-23)21-10-8-20(9-11-21)22-16-18-6-7-18/h1-5,8-11,18,22H,6-7,12-17H2.
What are the key properties of 4-(4-benzylpiperazin-1-yl)-N-(cyclopropylmethyl)aniline?
4-(4-benzylpiperazin-1-yl)-N-(cyclopropylmethyl)aniline has a molecular weight of 321.47 g/mol, XLogP of 3.83, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-benzylpiperazin-1-yl)-N-(cyclopropylmethyl)aniline is sourced from PubChem (CID 112722051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).