4-[3-[(4-bromo-5-methylthiophen-2-yl)methylamino]phenoxy]butanenitrile

C16H17BrN2OS — CID 102834446

IUPAC4-[3-[(4-bromo-5-methylthiophen-2-yl)methylamino]phenoxy]butanenitrile
SMILESCc1sc(CNc2cccc(OCCCC#N)c2)cc1Br
InChIInChI=1S/C16H17BrN2OS/c1-12-16(17)10-15(21-12)11-19-13-5-4-6-14(9-13)20-8-3-2-7-18/h4-6,9-10,19H,2-3,8,11H2,1H3
InChIKeyPDQHEHCVXGVPBL-UHFFFAOYSA-N
MW365.30 g/mol
LogP5.11
Rot. Bonds7

About 4-[3-[(4-bromo-5-methylthiophen-2-yl)methylamino]phenoxy]butanenitrile

4-[3-[(4-bromo-5-methylthiophen-2-yl)methylamino]phenoxy]butanenitrile (PubChem CID 102834446) has the molecular formula C16H17BrN2OS and a molecular weight of 365.30 g/mol. Its IUPAC name is 4-[3-[(4-bromo-5-methylthiophen-2-yl)methylamino]phenoxy]butanenitrile.

Molecular Properties

Compound Name4-[3-[(4-bromo-5-methylthiophen-2-yl)methylamino]phenoxy]butanenitrile
PubChem CID102834446
Molecular FormulaC16H17BrN2OS
Molecular Weight365.30 g/mol
Exact Mass364.02
IUPAC Name4-[3-[(4-bromo-5-methylthiophen-2-yl)methylamino]phenoxy]butanenitrile
SMILESCc1sc(CNc2cccc(OCCCC#N)c2)cc1Br
InChIInChI=1S/C16H17BrN2OS/c1-12-16(17)10-15(21-12)11-19-13-5-4-6-14(9-13)20-8-3-2-7-18/h4-6,9-10,19H,2-3,8,11H2,1H3
InChIKeyPDQHEHCVXGVPBL-UHFFFAOYSA-N
XLogP5.11
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.30
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[3-[(4-bromo-5-methylthiophen-2-yl)methylamino]phenoxy]acetamide
CID 102832988
2-[3-[(4-bromo-5-methylthiophen-2-yl)methylamino]phenoxy]-N-methylacetamide
CID 102832530
4-[3-[(2-methylphenyl)methylamino]phenoxy]butanenitrile
CID 60943112
N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-3-(2-methoxyethoxy)aniline
CID 102834449
4-[3-(pyridin-2-ylmethylamino)phenoxy]butanenitrile
CID 60942993
4-[3-[(2-chlorophenyl)methylamino]phenoxy]butanenitrile
CID 60943994
4-[3-[2-(tert-butylamino)ethylamino]phenoxy]butanenitrile
CID 107445357
N-[(4-bromo-5-methylthiophen-2-yl)methyl]-2-(3-methylphenoxy)ethanamine
CID 102835122
4-[3-(4-methylsulfanylbutylamino)phenoxy]butanenitrile
CID 103087818
N-[(4-bromo-5-methylthiophen-2-yl)methyl]-4-ethoxyaniline
CID 102830088
N-[(5-bromothiophen-2-yl)methyl]-3-propoxyaniline
CID 43693708
5-[(3-propoxyanilino)methyl]thiophene-2-carbonitrile
CID 115675673

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(4-bromo-5-methylthiophen-2-yl)methylamino]phenoxy]butanenitrile?
The IUPAC name of 4-[3-[(4-bromo-5-methylthiophen-2-yl)methylamino]phenoxy]butanenitrile (CID 102834446) is 4-[3-[(4-bromo-5-methylthiophen-2-yl)methylamino]phenoxy]butanenitrile.
What is the SMILES notation for 4-[3-[(4-bromo-5-methylthiophen-2-yl)methylamino]phenoxy]butanenitrile?
The canonical SMILES for 4-[3-[(4-bromo-5-methylthiophen-2-yl)methylamino]phenoxy]butanenitrile is Cc1sc(CNc2cccc(OCCCC#N)c2)cc1Br.
What is the InChIKey of 4-[3-[(4-bromo-5-methylthiophen-2-yl)methylamino]phenoxy]butanenitrile?
The InChIKey is PDQHEHCVXGVPBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrN2OS/c1-12-16(17)10-15(21-12)11-19-13-5-4-6-14(9-13)20-8-3-2-7-18/h4-6,9-10,19H,2-3,8,11H2,1H3.
What are the key properties of 4-[3-[(4-bromo-5-methylthiophen-2-yl)methylamino]phenoxy]butanenitrile?
4-[3-[(4-bromo-5-methylthiophen-2-yl)methylamino]phenoxy]butanenitrile has a molecular weight of 365.30 g/mol, XLogP of 5.11, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(4-bromo-5-methylthiophen-2-yl)methylamino]phenoxy]butanenitrile is sourced from PubChem (CID 102834446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).