3-N-[2-(5-bromothiophen-2-yl)ethyl]-5-methoxybenzene-1,3-diamine

C13H15BrN2OS — CID 106037597

IUPAC3-N-[2-(5-bromothiophen-2-yl)ethyl]-5-methoxybenzene-1,3-diamine
SMILESCOc1cc(N)cc(NCCc2ccc(Br)s2)c1
InChIInChI=1S/C13H15BrN2OS/c1-17-11-7-9(15)6-10(8-11)16-5-4-12-2-3-13(14)18-12/h2-3,6-8,16H,4-5,15H2,1H3
InChIKeySDWSAEBYLXQLKJ-UHFFFAOYSA-N
MW327.25 g/mol
LogP3.76
Rot. Bonds5

About 3-N-[2-(5-bromothiophen-2-yl)ethyl]-5-methoxybenzene-1,3-diamine

3-N-[2-(5-bromothiophen-2-yl)ethyl]-5-methoxybenzene-1,3-diamine (PubChem CID 106037597) has the molecular formula C13H15BrN2OS and a molecular weight of 327.25 g/mol. Its IUPAC name is 3-N-[2-(5-bromothiophen-2-yl)ethyl]-5-methoxybenzene-1,3-diamine.

Molecular Properties

Compound Name3-N-[2-(5-bromothiophen-2-yl)ethyl]-5-methoxybenzene-1,3-diamine
PubChem CID106037597
Molecular FormulaC13H15BrN2OS
Molecular Weight327.25 g/mol
Exact Mass326.01
IUPAC Name3-N-[2-(5-bromothiophen-2-yl)ethyl]-5-methoxybenzene-1,3-diamine
SMILESCOc1cc(N)cc(NCCc2ccc(Br)s2)c1
InChIInChI=1S/C13H15BrN2OS/c1-17-11-7-9(15)6-10(8-11)16-5-4-12-2-3-13(14)18-12/h2-3,6-8,16H,4-5,15H2,1H3
InChIKeySDWSAEBYLXQLKJ-UHFFFAOYSA-N
XLogP3.76
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.25
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-N-[(5-bromothiophen-2-yl)methyl]-5-propoxybenzene-1,3-diamine
CID 80735575
2-(3-amino-5-methoxyanilino)ethanesulfonamide
CID 80730733
2-amino-4-[2-(5-bromothiophen-2-yl)ethylamino]benzonitrile
CID 106037302
5-methoxy-3-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]benzene-1,3-diamine
CID 106036185
1-[2-amino-4-[2-(5-bromothiophen-2-yl)ethylamino]phenyl]ethanone
CID 106037639
2-bromo-1-N-[2-(5-bromothiophen-2-yl)ethyl]-5-methylbenzene-1,4-diamine
CID 106037606
2-[2-(5-bromothiophen-2-yl)ethylamino]-N-(3-methoxyphenyl)acetamide
CID 106047194
5-methoxy-3-N-(5,5,5-trifluoropentyl)benzene-1,3-diamine
CID 113326788
2-amino-4-[2-(5-bromothiophen-2-yl)ethylamino]benzoic acid
CID 106039782
2-bromo-4-[2-(5-bromothiophen-2-yl)ethylamino]benzonitrile
CID 114139092
4-bromo-2-N-[2-(5-bromothiophen-2-yl)ethyl]-5-fluorobenzene-1,2-diamine
CID 106037471
3-N-(cyclopropylmethyl)-5-methoxybenzene-1,3-diamine
CID 80726384

Frequently Asked Questions

What is the IUPAC name of 3-N-[2-(5-bromothiophen-2-yl)ethyl]-5-methoxybenzene-1,3-diamine?
The IUPAC name of 3-N-[2-(5-bromothiophen-2-yl)ethyl]-5-methoxybenzene-1,3-diamine (CID 106037597) is 3-N-[2-(5-bromothiophen-2-yl)ethyl]-5-methoxybenzene-1,3-diamine.
What is the SMILES notation for 3-N-[2-(5-bromothiophen-2-yl)ethyl]-5-methoxybenzene-1,3-diamine?
The canonical SMILES for 3-N-[2-(5-bromothiophen-2-yl)ethyl]-5-methoxybenzene-1,3-diamine is COc1cc(N)cc(NCCc2ccc(Br)s2)c1.
What is the InChIKey of 3-N-[2-(5-bromothiophen-2-yl)ethyl]-5-methoxybenzene-1,3-diamine?
The InChIKey is SDWSAEBYLXQLKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2OS/c1-17-11-7-9(15)6-10(8-11)16-5-4-12-2-3-13(14)18-12/h2-3,6-8,16H,4-5,15H2,1H3.
What are the key properties of 3-N-[2-(5-bromothiophen-2-yl)ethyl]-5-methoxybenzene-1,3-diamine?
3-N-[2-(5-bromothiophen-2-yl)ethyl]-5-methoxybenzene-1,3-diamine has a molecular weight of 327.25 g/mol, XLogP of 3.76, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[2-(5-bromothiophen-2-yl)ethyl]-5-methoxybenzene-1,3-diamine is sourced from PubChem (CID 106037597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).