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

C15H17Br2NS — CID 102831103

IUPAC4-butyl-N-[(4,5-dibromothiophen-2-yl)methyl]aniline
SMILESCCCCc1ccc(NCc2cc(Br)c(Br)s2)cc1
InChIInChI=1S/C15H17Br2NS/c1-2-3-4-11-5-7-12(8-6-11)18-10-13-9-14(16)15(17)19-13/h5-9,18H,2-4,10H2,1H3
InChIKeyHJNOHQRELDXQFT-UHFFFAOYSA-N
MW403.18 g/mol
LogP6.23
Rot. Bonds6

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

4-butyl-N-[(4,5-dibromothiophen-2-yl)methyl]aniline (PubChem CID 102831103) has the molecular formula C15H17Br2NS and a molecular weight of 403.18 g/mol. Its IUPAC name is 4-butyl-N-[(4,5-dibromothiophen-2-yl)methyl]aniline.

Molecular Properties

Compound Name4-butyl-N-[(4,5-dibromothiophen-2-yl)methyl]aniline
PubChem CID102831103
Molecular FormulaC15H17Br2NS
Molecular Weight403.18 g/mol
Exact Mass400.94
IUPAC Name4-butyl-N-[(4,5-dibromothiophen-2-yl)methyl]aniline
SMILESCCCCc1ccc(NCc2cc(Br)c(Br)s2)cc1
InChIInChI=1S/C15H17Br2NS/c1-2-3-4-11-5-7-12(8-6-11)18-10-13-9-14(16)15(17)19-13/h5-9,18H,2-4,10H2,1H3
InChIKeyHJNOHQRELDXQFT-UHFFFAOYSA-N
XLogP6.23
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.18
LogP ≤ 56.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3,4-dichloro-N-[(4,5-dibromothiophen-2-yl)methyl]aniline
CID 102830389
N-[(4,5-dibromothiophen-2-yl)methyl]-3,4-dimethoxyaniline
CID 102830299
4-butyl-N-[(3,5-dimethylphenyl)methyl]aniline
CID 60685123
5-[(4,5-dibromothiophen-2-yl)methylamino]-1-methylpyridin-2-one
CID 102834614
N-[(4,5-dibromothiophen-2-yl)methyl]-4-(triazol-2-yl)aniline
CID 102833743
N-[(4,5-dibromothiophen-2-yl)methyl]-3-phenylpropan-1-amine
CID 102830835
N-[(4-bromo-2-fluorophenyl)methyl]-4-butylaniline
CID 43242983
4-N-[(4-butylphenyl)methyl]benzene-1,4-diamine
CID 59230081
N-[(4,5-dibromothiophen-2-yl)methyl]-4-(difluoromethylsulfonyl)aniline
CID 102832162
N-[(4,5-dibromothiophen-2-yl)methyl]-5-methylpyridin-3-amine
CID 107584921
4-[(4-butylanilino)methyl]-2,6-dimethylphenol
CID 28932398
4-butyl-N-[(6-methyl-3-pyridinyl)methyl]aniline
CID 104749224

Frequently Asked Questions

What is the IUPAC name of 4-butyl-N-[(4,5-dibromothiophen-2-yl)methyl]aniline?
The IUPAC name of 4-butyl-N-[(4,5-dibromothiophen-2-yl)methyl]aniline (CID 102831103) is 4-butyl-N-[(4,5-dibromothiophen-2-yl)methyl]aniline.
What is the SMILES notation for 4-butyl-N-[(4,5-dibromothiophen-2-yl)methyl]aniline?
The canonical SMILES for 4-butyl-N-[(4,5-dibromothiophen-2-yl)methyl]aniline is CCCCc1ccc(NCc2cc(Br)c(Br)s2)cc1.
What is the InChIKey of 4-butyl-N-[(4,5-dibromothiophen-2-yl)methyl]aniline?
The InChIKey is HJNOHQRELDXQFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17Br2NS/c1-2-3-4-11-5-7-12(8-6-11)18-10-13-9-14(16)15(17)19-13/h5-9,18H,2-4,10H2,1H3.
What are the key properties of 4-butyl-N-[(4,5-dibromothiophen-2-yl)methyl]aniline?
4-butyl-N-[(4,5-dibromothiophen-2-yl)methyl]aniline has a molecular weight of 403.18 g/mol, XLogP of 6.23, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-N-[(4,5-dibromothiophen-2-yl)methyl]aniline is sourced from PubChem (CID 102831103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).