4-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-chloro-5-methylbenzene-1,4-diamine

C16H16BrClN2O — CID 104702034

IUPAC4-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-chloro-5-methylbenzene-1,4-diamine
SMILESCc1cc(N)c(Cl)cc1NCc1cc(Br)cc2c1OCC2
InChIInChI=1S/C16H16BrClN2O/c1-9-4-14(19)13(18)7-15(9)20-8-11-6-12(17)5-10-2-3-21-16(10)11/h4-7,20H,2-3,8,19H2,1H3
InChIKeyVNACVBJKALTGFT-UHFFFAOYSA-N
MW367.67 g/mol
LogP4.54
Rot. Bonds3

About 4-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-chloro-5-methylbenzene-1,4-diamine

4-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-chloro-5-methylbenzene-1,4-diamine (PubChem CID 104702034) has the molecular formula C16H16BrClN2O and a molecular weight of 367.67 g/mol. Its IUPAC name is 4-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-chloro-5-methylbenzene-1,4-diamine.

Molecular Properties

Compound Name4-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-chloro-5-methylbenzene-1,4-diamine
PubChem CID104702034
Molecular FormulaC16H16BrClN2O
Molecular Weight367.67 g/mol
Exact Mass366.01
IUPAC Name4-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-chloro-5-methylbenzene-1,4-diamine
SMILESCc1cc(N)c(Cl)cc1NCc1cc(Br)cc2c1OCC2
InChIInChI=1S/C16H16BrClN2O/c1-9-4-14(19)13(18)7-15(9)20-8-11-6-12(17)5-10-2-3-21-16(10)11/h4-7,20H,2-3,8,19H2,1H3
InChIKeyVNACVBJKALTGFT-UHFFFAOYSA-N
XLogP4.54
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.67
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-2,5-dichloro-4-methylaniline
CID 104726673
1-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-2,6-dichlorobenzene-1,4-diamine
CID 106890755
2-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]benzene-1,2-diamine
CID 104701992
2-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]-6-chlorobenzonitrile
CID 104702657
2-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]pyrimidine-2,5-diamine
CID 104702051
2-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-6-chloro-4-N-methyl-1,3,5-triazine-2,4-diamine
CID 104703597
3-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]benzene-1,3-diamine
CID 104702026
5-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-1-ethyl-3-methylpyrazole-4,5-diamine
CID 104702039
N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-5-methylpyridin-2-amine
CID 104703077
N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-4-methylpyrimidin-2-amine
CID 104703145
4-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-6-N-ethylpyrimidine-4,6-diamine
CID 104703609
4-bromo-N-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]-2,5-difluoroaniline
CID 107611178

Frequently Asked Questions

What is the IUPAC name of 4-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-chloro-5-methylbenzene-1,4-diamine?
The IUPAC name of 4-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-chloro-5-methylbenzene-1,4-diamine (CID 104702034) is 4-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-chloro-5-methylbenzene-1,4-diamine.
What is the SMILES notation for 4-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-chloro-5-methylbenzene-1,4-diamine?
The canonical SMILES for 4-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-chloro-5-methylbenzene-1,4-diamine is Cc1cc(N)c(Cl)cc1NCc1cc(Br)cc2c1OCC2.
What is the InChIKey of 4-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-chloro-5-methylbenzene-1,4-diamine?
The InChIKey is VNACVBJKALTGFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrClN2O/c1-9-4-14(19)13(18)7-15(9)20-8-11-6-12(17)5-10-2-3-21-16(10)11/h4-7,20H,2-3,8,19H2,1H3.
What are the key properties of 4-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-chloro-5-methylbenzene-1,4-diamine?
4-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-chloro-5-methylbenzene-1,4-diamine has a molecular weight of 367.67 g/mol, XLogP of 4.54, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-chloro-5-methylbenzene-1,4-diamine is sourced from PubChem (CID 104702034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).