2-[4-[(4-aminophenyl)methyl]piperazin-1-yl]-1-(1-benzothiophen-3-yl)propan-1-ol

C22H27N3OS — CID 44602550

IUPAC2-[4-[(4-aminophenyl)methyl]piperazin-1-yl]-1-(1-benzothiophen-3-yl)propan-1-ol
SMILESCC(C(O)c1csc2ccccc12)N1CCN(Cc2ccc(N)cc2)CC1
InChIInChI=1S/C22H27N3OS/c1-16(22(26)20-15-27-21-5-3-2-4-19(20)21)25-12-10-24(11-13-25)14-17-6-8-18(23)9-7-17/h2-9,15-16,22,26H,10-14,23H2,1H3
InChIKeyAQQKTNUWDLVHMF-UHFFFAOYSA-N
MW381.55 g/mol
LogP3.72
Rot. Bonds5

About 2-[4-[(4-aminophenyl)methyl]piperazin-1-yl]-1-(1-benzothiophen-3-yl)propan-1-ol

2-[4-[(4-aminophenyl)methyl]piperazin-1-yl]-1-(1-benzothiophen-3-yl)propan-1-ol (PubChem CID 44602550) has the molecular formula C22H27N3OS and a molecular weight of 381.55 g/mol. Its IUPAC name is 2-[4-[(4-aminophenyl)methyl]piperazin-1-yl]-1-(1-benzothiophen-3-yl)propan-1-ol.

Molecular Properties

Compound Name2-[4-[(4-aminophenyl)methyl]piperazin-1-yl]-1-(1-benzothiophen-3-yl)propan-1-ol
PubChem CID44602550
Molecular FormulaC22H27N3OS
Molecular Weight381.55 g/mol
Exact Mass381.19
IUPAC Name2-[4-[(4-aminophenyl)methyl]piperazin-1-yl]-1-(1-benzothiophen-3-yl)propan-1-ol
SMILESCC(C(O)c1csc2ccccc12)N1CCN(Cc2ccc(N)cc2)CC1
InChIInChI=1S/C22H27N3OS/c1-16(22(26)20-15-27-21-5-3-2-4-19(20)21)25-12-10-24(11-13-25)14-17-6-8-18(23)9-7-17/h2-9,15-16,22,26H,10-14,23H2,1H3
InChIKeyAQQKTNUWDLVHMF-UHFFFAOYSA-N
XLogP3.72
TPSA52.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.55
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-aminophenyl)methyl]piperazin-1-yl]-1-(1-benzothiophen-3-yl)propan-1-ol?
The IUPAC name of 2-[4-[(4-aminophenyl)methyl]piperazin-1-yl]-1-(1-benzothiophen-3-yl)propan-1-ol (CID 44602550) is 2-[4-[(4-aminophenyl)methyl]piperazin-1-yl]-1-(1-benzothiophen-3-yl)propan-1-ol.
What is the SMILES notation for 2-[4-[(4-aminophenyl)methyl]piperazin-1-yl]-1-(1-benzothiophen-3-yl)propan-1-ol?
The canonical SMILES for 2-[4-[(4-aminophenyl)methyl]piperazin-1-yl]-1-(1-benzothiophen-3-yl)propan-1-ol is CC(C(O)c1csc2ccccc12)N1CCN(Cc2ccc(N)cc2)CC1.
What is the InChIKey of 2-[4-[(4-aminophenyl)methyl]piperazin-1-yl]-1-(1-benzothiophen-3-yl)propan-1-ol?
The InChIKey is AQQKTNUWDLVHMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3OS/c1-16(22(26)20-15-27-21-5-3-2-4-19(20)21)25-12-10-24(11-13-25)14-17-6-8-18(23)9-7-17/h2-9,15-16,22,26H,10-14,23H2,1H3.
What are the key properties of 2-[4-[(4-aminophenyl)methyl]piperazin-1-yl]-1-(1-benzothiophen-3-yl)propan-1-ol?
2-[4-[(4-aminophenyl)methyl]piperazin-1-yl]-1-(1-benzothiophen-3-yl)propan-1-ol has a molecular weight of 381.55 g/mol, XLogP of 3.72, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-aminophenyl)methyl]piperazin-1-yl]-1-(1-benzothiophen-3-yl)propan-1-ol is sourced from PubChem (CID 44602550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).