4-cyclopentyloxy-N-[(4,5-dibromothiophen-2-yl)methyl]aniline

C16H17Br2NOS — CID 102832655

IUPAC4-cyclopentyloxy-N-[(4,5-dibromothiophen-2-yl)methyl]aniline
SMILESBrc1cc(CNc2ccc(OC3CCCC3)cc2)sc1Br
InChIInChI=1S/C16H17Br2NOS/c17-15-9-14(21-16(15)18)10-19-11-5-7-13(8-6-11)20-12-3-1-2-4-12/h5-9,12,19H,1-4,10H2
InChIKeyYQMWWIBNCOSPCZ-UHFFFAOYSA-N
MW431.19 g/mol
LogP6.21
Rot. Bonds5

About 4-cyclopentyloxy-N-[(4,5-dibromothiophen-2-yl)methyl]aniline

4-cyclopentyloxy-N-[(4,5-dibromothiophen-2-yl)methyl]aniline (PubChem CID 102832655) has the molecular formula C16H17Br2NOS and a molecular weight of 431.19 g/mol. Its IUPAC name is 4-cyclopentyloxy-N-[(4,5-dibromothiophen-2-yl)methyl]aniline.

Molecular Properties

Compound Name4-cyclopentyloxy-N-[(4,5-dibromothiophen-2-yl)methyl]aniline
PubChem CID102832655
Molecular FormulaC16H17Br2NOS
Molecular Weight431.19 g/mol
Exact Mass428.94
IUPAC Name4-cyclopentyloxy-N-[(4,5-dibromothiophen-2-yl)methyl]aniline
SMILESBrc1cc(CNc2ccc(OC3CCCC3)cc2)sc1Br
InChIInChI=1S/C16H17Br2NOS/c17-15-9-14(21-16(15)18)10-19-11-5-7-13(8-6-11)20-12-3-1-2-4-12/h5-9,12,19H,1-4,10H2
InChIKeyYQMWWIBNCOSPCZ-UHFFFAOYSA-N
XLogP6.21
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.19
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Analyze 4-cyclopentyloxy-N-[(4,5-dibromothiophen-2-yl)methyl]aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-cyclopentyloxy-N-[(4,5-dibromothiophen-2-yl)methyl]aniline?
The IUPAC name of 4-cyclopentyloxy-N-[(4,5-dibromothiophen-2-yl)methyl]aniline (CID 102832655) is 4-cyclopentyloxy-N-[(4,5-dibromothiophen-2-yl)methyl]aniline.
What is the SMILES notation for 4-cyclopentyloxy-N-[(4,5-dibromothiophen-2-yl)methyl]aniline?
The canonical SMILES for 4-cyclopentyloxy-N-[(4,5-dibromothiophen-2-yl)methyl]aniline is Brc1cc(CNc2ccc(OC3CCCC3)cc2)sc1Br.
What is the InChIKey of 4-cyclopentyloxy-N-[(4,5-dibromothiophen-2-yl)methyl]aniline?
The InChIKey is YQMWWIBNCOSPCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17Br2NOS/c17-15-9-14(21-16(15)18)10-19-11-5-7-13(8-6-11)20-12-3-1-2-4-12/h5-9,12,19H,1-4,10H2.
What are the key properties of 4-cyclopentyloxy-N-[(4,5-dibromothiophen-2-yl)methyl]aniline?
4-cyclopentyloxy-N-[(4,5-dibromothiophen-2-yl)methyl]aniline has a molecular weight of 431.19 g/mol, XLogP of 6.21, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopentyloxy-N-[(4,5-dibromothiophen-2-yl)methyl]aniline is sourced from PubChem (CID 102832655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).