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'}

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Related Compounds

N-[(3-bromophenyl)methyl]-4-cyclopentyloxyaniline
CID 43702520
3,4-dichloro-N-[(4,5-dibromothiophen-2-yl)methyl]aniline
CID 102830389
4-cyclopentyloxy-N-[(1-methylpyrrol-2-yl)methyl]aniline
CID 62132218
4-cyclopentyloxy-N-prop-2-ynylaniline
CID 63953479
4-cyclopentyloxy-N-[(4-methyl-1,3-thiazol-2-yl)methyl]aniline
CID 115688032
4-cyclopentyloxy-N-(pyrazin-2-ylmethyl)aniline
CID 62762348
N-[(4,5-dibromothiophen-2-yl)methyl]-4-(difluoromethylsulfonyl)aniline
CID 102832162
1-bromo-4-cyclopentyloxybenzene
CID 22599958
4-cyclopentyloxy-N-(piperidin-2-ylmethyl)aniline
CID 106633330
2-(4-cyclopentyloxyanilino)acetamide
CID 70088108
N-[(4,5-dibromothiophen-2-yl)methyl]-2-methyl-4-propan-2-yloxyaniline
CID 102834532
4-cyclopentyloxy-N-[(1-methylpiperidin-2-yl)methyl]aniline
CID 62656703

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).