N-(2-phenylethyl)-4-(4-propylpiperazin-1-yl)aniline

C21H29N3 — CID 112721256

IUPACN-(2-phenylethyl)-4-(4-propylpiperazin-1-yl)aniline
SMILESCCCN1CCN(c2ccc(NCCc3ccccc3)cc2)CC1
InChIInChI=1S/C21H29N3/c1-2-14-23-15-17-24(18-16-23)21-10-8-20(9-11-21)22-13-12-19-6-4-3-5-7-19/h3-11,22H,2,12-18H2,1H3
InChIKeyOMWFQZSORFYMHP-UHFFFAOYSA-N
MW323.48 g/mol
LogP3.87
Rot. Bonds7

About N-(2-phenylethyl)-4-(4-propylpiperazin-1-yl)aniline

N-(2-phenylethyl)-4-(4-propylpiperazin-1-yl)aniline (PubChem CID 112721256) has the molecular formula C21H29N3 and a molecular weight of 323.48 g/mol. Its IUPAC name is N-(2-phenylethyl)-4-(4-propylpiperazin-1-yl)aniline.

Molecular Properties

Compound NameN-(2-phenylethyl)-4-(4-propylpiperazin-1-yl)aniline
PubChem CID112721256
Molecular FormulaC21H29N3
Molecular Weight323.48 g/mol
Exact Mass323.24
IUPAC NameN-(2-phenylethyl)-4-(4-propylpiperazin-1-yl)aniline
SMILESCCCN1CCN(c2ccc(NCCc3ccccc3)cc2)CC1
InChIInChI=1S/C21H29N3/c1-2-14-23-15-17-24(18-16-23)21-10-8-20(9-11-21)22-13-12-19-6-4-3-5-7-19/h3-11,22H,2,12-18H2,1H3
InChIKeyOMWFQZSORFYMHP-UHFFFAOYSA-N
XLogP3.87
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.48
LogP ≤ 53.87
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

N-benzyl-4-(4-propylpiperazin-1-yl)aniline
CID 112721259
2-[4-(4-propylpiperazin-1-yl)anilino]ethanethiol
CID 112721270
4-[4-(4-propylpiperazin-1-yl)anilino]butan-1-ol
CID 112721252
4-(4-benzylpiperazin-1-yl)-N-ethylaniline
CID 19911465
N-benzyl-4-(4-ethylpiperazin-1-yl)aniline
CID 112721983
phenyl-[4-[4-(2-phenylethylamino)phenyl]piperazin-1-yl]methanone
CID 167174450
N-butyl-4-(4-ethylpiperazin-1-yl)aniline
CID 112721980
1-N-ethyl-4-N-(2-phenylethyl)benzene-1,4-diamine
CID 83962401
ethane;1-(4-ethylphenyl)-4-propylpiperazine
CID 170586742
1-phenyl-4-(4-propylphenyl)piperazine
CID 141108902
2-[4-(4-phenylpiperazin-1-yl)anilino]ethanethiol
CID 112722027
4-pentyl-N-(2-phenylethyl)aniline
CID 29284918

Frequently Asked Questions

What is the IUPAC name of N-(2-phenylethyl)-4-(4-propylpiperazin-1-yl)aniline?
The IUPAC name of N-(2-phenylethyl)-4-(4-propylpiperazin-1-yl)aniline (CID 112721256) is N-(2-phenylethyl)-4-(4-propylpiperazin-1-yl)aniline.
What is the SMILES notation for N-(2-phenylethyl)-4-(4-propylpiperazin-1-yl)aniline?
The canonical SMILES for N-(2-phenylethyl)-4-(4-propylpiperazin-1-yl)aniline is CCCN1CCN(c2ccc(NCCc3ccccc3)cc2)CC1.
What is the InChIKey of N-(2-phenylethyl)-4-(4-propylpiperazin-1-yl)aniline?
The InChIKey is OMWFQZSORFYMHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3/c1-2-14-23-15-17-24(18-16-23)21-10-8-20(9-11-21)22-13-12-19-6-4-3-5-7-19/h3-11,22H,2,12-18H2,1H3.
What are the key properties of N-(2-phenylethyl)-4-(4-propylpiperazin-1-yl)aniline?
N-(2-phenylethyl)-4-(4-propylpiperazin-1-yl)aniline has a molecular weight of 323.48 g/mol, XLogP of 3.87, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-phenylethyl)-4-(4-propylpiperazin-1-yl)aniline is sourced from PubChem (CID 112721256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).