3-N-[(5-bromothiophen-2-yl)methyl]-5-propoxybenzene-1,3-diamine

C14H17BrN2OS — CID 80735575

IUPAC3-N-[(5-bromothiophen-2-yl)methyl]-5-propoxybenzene-1,3-diamine
SMILESCCCOc1cc(N)cc(NCc2ccc(Br)s2)c1
InChIInChI=1S/C14H17BrN2OS/c1-2-5-18-12-7-10(16)6-11(8-12)17-9-13-3-4-14(15)19-13/h3-4,6-8,17H,2,5,9,16H2,1H3
InChIKeyMNJASKYMXUVPEK-UHFFFAOYSA-N
MW341.27 g/mol
LogP4.49
Rot. Bonds6

About 3-N-[(5-bromothiophen-2-yl)methyl]-5-propoxybenzene-1,3-diamine

3-N-[(5-bromothiophen-2-yl)methyl]-5-propoxybenzene-1,3-diamine (PubChem CID 80735575) has the molecular formula C14H17BrN2OS and a molecular weight of 341.27 g/mol. Its IUPAC name is 3-N-[(5-bromothiophen-2-yl)methyl]-5-propoxybenzene-1,3-diamine.

Molecular Properties

Compound Name3-N-[(5-bromothiophen-2-yl)methyl]-5-propoxybenzene-1,3-diamine
PubChem CID80735575
Molecular FormulaC14H17BrN2OS
Molecular Weight341.27 g/mol
Exact Mass340.02
IUPAC Name3-N-[(5-bromothiophen-2-yl)methyl]-5-propoxybenzene-1,3-diamine
SMILESCCCOc1cc(N)cc(NCc2ccc(Br)s2)c1
InChIInChI=1S/C14H17BrN2OS/c1-2-5-18-12-7-10(16)6-11(8-12)17-9-13-3-4-14(15)19-13/h3-4,6-8,17H,2,5,9,16H2,1H3
InChIKeyMNJASKYMXUVPEK-UHFFFAOYSA-N
XLogP4.49
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.27
LogP ≤ 54.49
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

N-[(5-bromothiophen-2-yl)methyl]-3-propoxyaniline
CID 43693708
3-N-[2-(5-bromothiophen-2-yl)ethyl]-5-methoxybenzene-1,3-diamine
CID 106037597
3-N-[(3,4-difluorophenyl)methyl]-5-propoxybenzene-1,3-diamine
CID 80738657
3-N-[(2-methylphenyl)methyl]-5-propoxybenzene-1,3-diamine
CID 80730750
N-[(5-bromothiophen-2-yl)methyl]-3-ethoxyaniline
CID 54864892
4-[(3-amino-5-propoxyanilino)methyl]benzonitrile
CID 80739311
3-N-[(5-ethyl-1,3-oxazol-2-yl)methyl]-5-propoxybenzene-1,3-diamine
CID 106369566
3-N-(3,5-dimethylphenyl)-5-propoxybenzene-1,3-diamine
CID 80722258
1-(3-amino-5-propoxyanilino)-2-methylpropan-2-ol
CID 80735376
N-[(5-ethylthiophen-2-yl)methyl]-3-propoxyaniline
CID 62345185
1-(3-amino-5-propoxyanilino)propan-2-ol
CID 80721564
5-propoxy-3-N-(2,3,3-trimethylbutyl)benzene-1,3-diamine
CID 83142729

Frequently Asked Questions

What is the IUPAC name of 3-N-[(5-bromothiophen-2-yl)methyl]-5-propoxybenzene-1,3-diamine?
The IUPAC name of 3-N-[(5-bromothiophen-2-yl)methyl]-5-propoxybenzene-1,3-diamine (CID 80735575) is 3-N-[(5-bromothiophen-2-yl)methyl]-5-propoxybenzene-1,3-diamine.
What is the SMILES notation for 3-N-[(5-bromothiophen-2-yl)methyl]-5-propoxybenzene-1,3-diamine?
The canonical SMILES for 3-N-[(5-bromothiophen-2-yl)methyl]-5-propoxybenzene-1,3-diamine is CCCOc1cc(N)cc(NCc2ccc(Br)s2)c1.
What is the InChIKey of 3-N-[(5-bromothiophen-2-yl)methyl]-5-propoxybenzene-1,3-diamine?
The InChIKey is MNJASKYMXUVPEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN2OS/c1-2-5-18-12-7-10(16)6-11(8-12)17-9-13-3-4-14(15)19-13/h3-4,6-8,17H,2,5,9,16H2,1H3.
What are the key properties of 3-N-[(5-bromothiophen-2-yl)methyl]-5-propoxybenzene-1,3-diamine?
3-N-[(5-bromothiophen-2-yl)methyl]-5-propoxybenzene-1,3-diamine has a molecular weight of 341.27 g/mol, XLogP of 4.49, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[(5-bromothiophen-2-yl)methyl]-5-propoxybenzene-1,3-diamine is sourced from PubChem (CID 80735575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).