4-N-[(5-bromothiophen-2-yl)methyl]-2-propan-2-yloxybenzene-1,4-diamine

C14H17BrN2OS — CID 83002044

IUPAC4-N-[(5-bromothiophen-2-yl)methyl]-2-propan-2-yloxybenzene-1,4-diamine
SMILESCC(C)Oc1cc(NCc2ccc(Br)s2)ccc1N
InChIInChI=1S/C14H17BrN2OS/c1-9(2)18-13-7-10(3-5-12(13)16)17-8-11-4-6-14(15)19-11/h3-7,9,17H,8,16H2,1-2H3
InChIKeyOLFNIYFWTVWDKB-UHFFFAOYSA-N
MW341.27 g/mol
LogP4.49
Rot. Bonds5

About 4-N-[(5-bromothiophen-2-yl)methyl]-2-propan-2-yloxybenzene-1,4-diamine

4-N-[(5-bromothiophen-2-yl)methyl]-2-propan-2-yloxybenzene-1,4-diamine (PubChem CID 83002044) has the molecular formula C14H17BrN2OS and a molecular weight of 341.27 g/mol. Its IUPAC name is 4-N-[(5-bromothiophen-2-yl)methyl]-2-propan-2-yloxybenzene-1,4-diamine.

Molecular Properties

Compound Name4-N-[(5-bromothiophen-2-yl)methyl]-2-propan-2-yloxybenzene-1,4-diamine
PubChem CID83002044
Molecular FormulaC14H17BrN2OS
Molecular Weight341.27 g/mol
Exact Mass340.02
IUPAC Name4-N-[(5-bromothiophen-2-yl)methyl]-2-propan-2-yloxybenzene-1,4-diamine
SMILESCC(C)Oc1cc(NCc2ccc(Br)s2)ccc1N
InChIInChI=1S/C14H17BrN2OS/c1-9(2)18-13-7-10(3-5-12(13)16)17-8-11-4-6-14(15)19-11/h3-7,9,17H,8,16H2,1-2H3
InChIKeyOLFNIYFWTVWDKB-UHFFFAOYSA-N
XLogP4.49
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
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

4-N-[(5-ethylthiophen-2-yl)methyl]-2-propan-2-yloxybenzene-1,4-diamine
CID 106007357
1-[2-amino-5-[(5-bromothiophen-2-yl)methylamino]phenyl]ethanone
CID 113433041
2-propan-2-yloxy-4-N-(thiophen-3-ylmethyl)benzene-1,4-diamine
CID 83002469
4-N-[(2-methylphenyl)methyl]-2-propan-2-yloxybenzene-1,4-diamine
CID 83002662
2-propan-2-yloxy-4-N-(1H-1,2,4-triazol-5-ylmethyl)benzene-1,4-diamine
CID 83001895
4-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-propan-2-yloxybenzene-1,4-diamine
CID 83002592
4-N-(2-methoxypropyl)-2-propan-2-yloxybenzene-1,4-diamine
CID 102694533
4-N-[(2,5-difluorophenyl)methyl]-2-propan-2-yloxybenzene-1,4-diamine
CID 83005121
4-N-(2-methoxy-2-methylpropyl)-2-propan-2-yloxybenzene-1,4-diamine
CID 113449895
3-chloro-N-[(5-methylthiophen-2-yl)methyl]-4-propan-2-yloxyaniline
CID 43727082
4-N-[(1-methylpyrazol-4-yl)methyl]-2-propan-2-yloxybenzene-1,4-diamine
CID 83002942
4-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-2-propan-2-yloxybenzene-1,4-diamine
CID 83002244

Frequently Asked Questions

What is the IUPAC name of 4-N-[(5-bromothiophen-2-yl)methyl]-2-propan-2-yloxybenzene-1,4-diamine?
The IUPAC name of 4-N-[(5-bromothiophen-2-yl)methyl]-2-propan-2-yloxybenzene-1,4-diamine (CID 83002044) is 4-N-[(5-bromothiophen-2-yl)methyl]-2-propan-2-yloxybenzene-1,4-diamine.
What is the SMILES notation for 4-N-[(5-bromothiophen-2-yl)methyl]-2-propan-2-yloxybenzene-1,4-diamine?
The canonical SMILES for 4-N-[(5-bromothiophen-2-yl)methyl]-2-propan-2-yloxybenzene-1,4-diamine is CC(C)Oc1cc(NCc2ccc(Br)s2)ccc1N.
What is the InChIKey of 4-N-[(5-bromothiophen-2-yl)methyl]-2-propan-2-yloxybenzene-1,4-diamine?
The InChIKey is OLFNIYFWTVWDKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN2OS/c1-9(2)18-13-7-10(3-5-12(13)16)17-8-11-4-6-14(15)19-11/h3-7,9,17H,8,16H2,1-2H3.
What are the key properties of 4-N-[(5-bromothiophen-2-yl)methyl]-2-propan-2-yloxybenzene-1,4-diamine?
4-N-[(5-bromothiophen-2-yl)methyl]-2-propan-2-yloxybenzene-1,4-diamine has a molecular weight of 341.27 g/mol, XLogP of 4.49, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[(5-bromothiophen-2-yl)methyl]-2-propan-2-yloxybenzene-1,4-diamine is sourced from PubChem (CID 83002044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).