4-[2-(5-bromothiophen-2-yl)ethylamino]naphthalene-1-carbonitrile

C17H13BrN2S — CID 106035137

IUPAC4-[2-(5-bromothiophen-2-yl)ethylamino]naphthalene-1-carbonitrile
SMILESN#Cc1ccc(NCCc2ccc(Br)s2)c2ccccc12
InChIInChI=1S/C17H13BrN2S/c18-17-8-6-13(21-17)9-10-20-16-7-5-12(11-19)14-3-1-2-4-15(14)16/h1-8,20H,9-10H2
InChIKeyQERTWHWNHRZSHL-UHFFFAOYSA-N
MW357.28 g/mol
LogP5.19
Rot. Bonds4

About 4-[2-(5-bromothiophen-2-yl)ethylamino]naphthalene-1-carbonitrile

4-[2-(5-bromothiophen-2-yl)ethylamino]naphthalene-1-carbonitrile (PubChem CID 106035137) has the molecular formula C17H13BrN2S and a molecular weight of 357.28 g/mol. Its IUPAC name is 4-[2-(5-bromothiophen-2-yl)ethylamino]naphthalene-1-carbonitrile.

Molecular Properties

Compound Name4-[2-(5-bromothiophen-2-yl)ethylamino]naphthalene-1-carbonitrile
PubChem CID106035137
Molecular FormulaC17H13BrN2S
Molecular Weight357.28 g/mol
Exact Mass356.00
IUPAC Name4-[2-(5-bromothiophen-2-yl)ethylamino]naphthalene-1-carbonitrile
SMILESN#Cc1ccc(NCCc2ccc(Br)s2)c2ccccc12
InChIInChI=1S/C17H13BrN2S/c18-17-8-6-13(21-17)9-10-20-16-7-5-12(11-19)14-3-1-2-4-15(14)16/h1-8,20H,9-10H2
InChIKeyQERTWHWNHRZSHL-UHFFFAOYSA-N
XLogP5.19
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.28
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-amino-3-[2-(5-bromothiophen-2-yl)ethylamino]benzonitrile
CID 106037307
2-amino-4-[2-(5-bromothiophen-2-yl)ethylamino]benzonitrile
CID 106037302
4-[2-(5-bromothiophen-2-yl)ethylamino]-3-chlorobenzonitrile
CID 114139100
2-bromo-4-[2-(5-bromothiophen-2-yl)ethylamino]benzonitrile
CID 114139092
4-(3-hydroxypropylamino)naphthalene-1-carbonitrile
CID 11148845
4-bromo-2-[2-(5-chlorothiophen-2-yl)ethylamino]benzonitrile
CID 106034976
3-[[2-(5-bromothiophen-2-yl)ethylamino]methyl]-2-fluorobenzonitrile
CID 106046977
4-(3-cyclopentylpropylamino)naphthalene-1-carbonitrile
CID 106011557
1-N-[2-(5-bromothiophen-2-yl)ethyl]-4-nitrobenzene-1,2-diamine
CID 106037277
3-[2-(5-bromothiophen-2-yl)ethylamino]-5-fluorobenzonitrile
CID 114139098
4-[2-(5-chlorothiophen-2-yl)ethylamino]-2,3-difluorobenzonitrile
CID 106034926
4-[(5-bromothiophen-2-yl)methylamino]quinoline-3-carbonitrile
CID 61012849

Frequently Asked Questions

What is the IUPAC name of 4-[2-(5-bromothiophen-2-yl)ethylamino]naphthalene-1-carbonitrile?
The IUPAC name of 4-[2-(5-bromothiophen-2-yl)ethylamino]naphthalene-1-carbonitrile (CID 106035137) is 4-[2-(5-bromothiophen-2-yl)ethylamino]naphthalene-1-carbonitrile.
What is the SMILES notation for 4-[2-(5-bromothiophen-2-yl)ethylamino]naphthalene-1-carbonitrile?
The canonical SMILES for 4-[2-(5-bromothiophen-2-yl)ethylamino]naphthalene-1-carbonitrile is N#Cc1ccc(NCCc2ccc(Br)s2)c2ccccc12.
What is the InChIKey of 4-[2-(5-bromothiophen-2-yl)ethylamino]naphthalene-1-carbonitrile?
The InChIKey is QERTWHWNHRZSHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrN2S/c18-17-8-6-13(21-17)9-10-20-16-7-5-12(11-19)14-3-1-2-4-15(14)16/h1-8,20H,9-10H2.
What are the key properties of 4-[2-(5-bromothiophen-2-yl)ethylamino]naphthalene-1-carbonitrile?
4-[2-(5-bromothiophen-2-yl)ethylamino]naphthalene-1-carbonitrile has a molecular weight of 357.28 g/mol, XLogP of 5.19, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(5-bromothiophen-2-yl)ethylamino]naphthalene-1-carbonitrile is sourced from PubChem (CID 106035137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).