2-[2-(bromomethyl)phenyl]-4-N,4-N-bis(2-methoxyethyl)benzene-1,4-diamine

C19H25BrN2O2 — CID 18371437

IUPAC2-[2-(bromomethyl)phenyl]-4-N,4-N-bis(2-methoxyethyl)benzene-1,4-diamine
SMILESCOCCN(CCOC)c1ccc(N)c(-c2ccccc2CBr)c1
InChIInChI=1S/C19H25BrN2O2/c1-23-11-9-22(10-12-24-2)16-7-8-19(21)18(13-16)17-6-4-3-5-15(17)14-20/h3-8,13H,9-12,14,21H2,1-2H3
InChIKeySUKSOBWZCXJNDQ-UHFFFAOYSA-N
MW393.33 g/mol
LogP3.93
Rot. Bonds9

About 2-[2-(bromomethyl)phenyl]-4-N,4-N-bis(2-methoxyethyl)benzene-1,4-diamine

2-[2-(bromomethyl)phenyl]-4-N,4-N-bis(2-methoxyethyl)benzene-1,4-diamine (PubChem CID 18371437) has the molecular formula C19H25BrN2O2 and a molecular weight of 393.33 g/mol. Its IUPAC name is 2-[2-(bromomethyl)phenyl]-4-N,4-N-bis(2-methoxyethyl)benzene-1,4-diamine.

Molecular Properties

Compound Name2-[2-(bromomethyl)phenyl]-4-N,4-N-bis(2-methoxyethyl)benzene-1,4-diamine
PubChem CID18371437
Molecular FormulaC19H25BrN2O2
Molecular Weight393.33 g/mol
Exact Mass392.11
IUPAC Name2-[2-(bromomethyl)phenyl]-4-N,4-N-bis(2-methoxyethyl)benzene-1,4-diamine
SMILESCOCCN(CCOC)c1ccc(N)c(-c2ccccc2CBr)c1
InChIInChI=1S/C19H25BrN2O2/c1-23-11-9-22(10-12-24-2)16-7-8-19(21)18(13-16)17-6-4-3-5-15(17)14-20/h3-8,13H,9-12,14,21H2,1-2H3
InChIKeySUKSOBWZCXJNDQ-UHFFFAOYSA-N
XLogP3.93
TPSA47.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.33
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(bromomethyl)phenyl]-4-N,4-N-bis(2-methoxyethyl)benzene-1,4-diamine?
The IUPAC name of 2-[2-(bromomethyl)phenyl]-4-N,4-N-bis(2-methoxyethyl)benzene-1,4-diamine (CID 18371437) is 2-[2-(bromomethyl)phenyl]-4-N,4-N-bis(2-methoxyethyl)benzene-1,4-diamine.
What is the SMILES notation for 2-[2-(bromomethyl)phenyl]-4-N,4-N-bis(2-methoxyethyl)benzene-1,4-diamine?
The canonical SMILES for 2-[2-(bromomethyl)phenyl]-4-N,4-N-bis(2-methoxyethyl)benzene-1,4-diamine is COCCN(CCOC)c1ccc(N)c(-c2ccccc2CBr)c1.
What is the InChIKey of 2-[2-(bromomethyl)phenyl]-4-N,4-N-bis(2-methoxyethyl)benzene-1,4-diamine?
The InChIKey is SUKSOBWZCXJNDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25BrN2O2/c1-23-11-9-22(10-12-24-2)16-7-8-19(21)18(13-16)17-6-4-3-5-15(17)14-20/h3-8,13H,9-12,14,21H2,1-2H3.
What are the key properties of 2-[2-(bromomethyl)phenyl]-4-N,4-N-bis(2-methoxyethyl)benzene-1,4-diamine?
2-[2-(bromomethyl)phenyl]-4-N,4-N-bis(2-methoxyethyl)benzene-1,4-diamine has a molecular weight of 393.33 g/mol, XLogP of 3.93, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(bromomethyl)phenyl]-4-N,4-N-bis(2-methoxyethyl)benzene-1,4-diamine is sourced from PubChem (CID 18371437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).