1-N-[(3-bromofuran-2-yl)methyl]-4-N,4-N,2-trimethylbenzene-1,4-diamine

C14H17BrN2O — CID 103817730

IUPAC1-N-[(3-bromofuran-2-yl)methyl]-4-N,4-N,2-trimethylbenzene-1,4-diamine
SMILESCc1cc(N(C)C)ccc1NCc1occc1Br
InChIInChI=1S/C14H17BrN2O/c1-10-8-11(17(2)3)4-5-13(10)16-9-14-12(15)6-7-18-14/h4-8,16H,9H2,1-3H3
InChIKeyUKHQSRJXGFRLDZ-UHFFFAOYSA-N
MW309.21 g/mol
LogP4.03
Rot. Bonds4

About 1-N-[(3-bromofuran-2-yl)methyl]-4-N,4-N,2-trimethylbenzene-1,4-diamine

1-N-[(3-bromofuran-2-yl)methyl]-4-N,4-N,2-trimethylbenzene-1,4-diamine (PubChem CID 103817730) has the molecular formula C14H17BrN2O and a molecular weight of 309.21 g/mol. Its IUPAC name is 1-N-[(3-bromofuran-2-yl)methyl]-4-N,4-N,2-trimethylbenzene-1,4-diamine.

Molecular Properties

Compound Name1-N-[(3-bromofuran-2-yl)methyl]-4-N,4-N,2-trimethylbenzene-1,4-diamine
PubChem CID103817730
Molecular FormulaC14H17BrN2O
Molecular Weight309.21 g/mol
Exact Mass308.05
IUPAC Name1-N-[(3-bromofuran-2-yl)methyl]-4-N,4-N,2-trimethylbenzene-1,4-diamine
SMILESCc1cc(N(C)C)ccc1NCc1occc1Br
InChIInChI=1S/C14H17BrN2O/c1-10-8-11(17(2)3)4-5-13(10)16-9-14-12(15)6-7-18-14/h4-8,16H,9H2,1-3H3
InChIKeyUKHQSRJXGFRLDZ-UHFFFAOYSA-N
XLogP4.03
TPSA28.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.21
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-[(3-bromofuran-2-yl)methyl]-2,5-dimethylaniline
CID 103818073
1-N-[(2-bromo-5-chlorophenyl)methyl]-4-N,4-N,2-trimethylbenzene-1,4-diamine
CID 66158897
1-N-[(4-bromo-3-fluorophenyl)methyl]-4-N,4-N,2-trimethylbenzene-1,4-diamine
CID 81436141
4-N,4-N,2-trimethyl-1-N-[(2,4,5-trimethylphenyl)methyl]benzene-1,4-diamine
CID 43779648
4-N,4-N,2-trimethyl-1-N-[(2-methylphenyl)methyl]benzene-1,4-diamine
CID 43676922
2-[[4-(dimethylamino)-2-methylanilino]methyl]phenol
CID 43676965
1-N-[(2,6-dichlorophenyl)methyl]-4-N,4-N,2-trimethylbenzene-1,4-diamine
CID 43676987
1-N-[(5-chlorothiophen-2-yl)methyl]-4-N,4-N,2-trimethylbenzene-1,4-diamine
CID 43676884
4-N,4-N,2-trimethyl-1-N-(1,3-thiazol-5-ylmethyl)benzene-1,4-diamine
CID 62759246
2-bromo-N-[(3-bromofuran-2-yl)methyl]aniline
CID 103880716
4-N,4-N,2-trimethyl-1-N-(pyrimidin-5-ylmethyl)benzene-1,4-diamine
CID 62760453
4-N,4-N,2-trimethyl-1-N-[(2-methylpyrazol-3-yl)methyl]benzene-1,4-diamine
CID 43677065

Frequently Asked Questions

What is the IUPAC name of 1-N-[(3-bromofuran-2-yl)methyl]-4-N,4-N,2-trimethylbenzene-1,4-diamine?
The IUPAC name of 1-N-[(3-bromofuran-2-yl)methyl]-4-N,4-N,2-trimethylbenzene-1,4-diamine (CID 103817730) is 1-N-[(3-bromofuran-2-yl)methyl]-4-N,4-N,2-trimethylbenzene-1,4-diamine.
What is the SMILES notation for 1-N-[(3-bromofuran-2-yl)methyl]-4-N,4-N,2-trimethylbenzene-1,4-diamine?
The canonical SMILES for 1-N-[(3-bromofuran-2-yl)methyl]-4-N,4-N,2-trimethylbenzene-1,4-diamine is Cc1cc(N(C)C)ccc1NCc1occc1Br.
What is the InChIKey of 1-N-[(3-bromofuran-2-yl)methyl]-4-N,4-N,2-trimethylbenzene-1,4-diamine?
The InChIKey is UKHQSRJXGFRLDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN2O/c1-10-8-11(17(2)3)4-5-13(10)16-9-14-12(15)6-7-18-14/h4-8,16H,9H2,1-3H3.
What are the key properties of 1-N-[(3-bromofuran-2-yl)methyl]-4-N,4-N,2-trimethylbenzene-1,4-diamine?
1-N-[(3-bromofuran-2-yl)methyl]-4-N,4-N,2-trimethylbenzene-1,4-diamine has a molecular weight of 309.21 g/mol, XLogP of 4.03, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[(3-bromofuran-2-yl)methyl]-4-N,4-N,2-trimethylbenzene-1,4-diamine is sourced from PubChem (CID 103817730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).