4-bromo-3-methyl-1-N-[2-[methyl(3-phenylmethoxypropyl)amino]ethyl]benzene-1,2-diamine

C20H28BrN3O — CID 166061905

IUPAC4-bromo-3-methyl-1-N-[2-[methyl(3-phenylmethoxypropyl)amino]ethyl]benzene-1,2-diamine
SMILESCc1c(Br)ccc(NCCN(C)CCCOCc2ccccc2)c1N
InChIInChI=1S/C20H28BrN3O/c1-16-18(21)9-10-19(20(16)22)23-11-13-24(2)12-6-14-25-15-17-7-4-3-5-8-17/h3-5,7-10,23H,6,11-15,22H2,1-2H3
InChIKeyLKCJGHZEWQSSFB-UHFFFAOYSA-N
MW406.37 g/mol
LogP4.29
Rot. Bonds10

About 4-bromo-3-methyl-1-N-[2-[methyl(3-phenylmethoxypropyl)amino]ethyl]benzene-1,2-diamine

4-bromo-3-methyl-1-N-[2-[methyl(3-phenylmethoxypropyl)amino]ethyl]benzene-1,2-diamine (PubChem CID 166061905) has the molecular formula C20H28BrN3O and a molecular weight of 406.37 g/mol. Its IUPAC name is 4-bromo-3-methyl-1-N-[2-[methyl(3-phenylmethoxypropyl)amino]ethyl]benzene-1,2-diamine.

Molecular Properties

Compound Name4-bromo-3-methyl-1-N-[2-[methyl(3-phenylmethoxypropyl)amino]ethyl]benzene-1,2-diamine
PubChem CID166061905
Molecular FormulaC20H28BrN3O
Molecular Weight406.37 g/mol
Exact Mass405.14
IUPAC Name4-bromo-3-methyl-1-N-[2-[methyl(3-phenylmethoxypropyl)amino]ethyl]benzene-1,2-diamine
SMILESCc1c(Br)ccc(NCCN(C)CCCOCc2ccccc2)c1N
InChIInChI=1S/C20H28BrN3O/c1-16-18(21)9-10-19(20(16)22)23-11-13-24(2)12-6-14-25-15-17-7-4-3-5-8-17/h3-5,7-10,23H,6,11-15,22H2,1-2H3
InChIKeyLKCJGHZEWQSSFB-UHFFFAOYSA-N
XLogP4.29
TPSA50.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.37
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-methyl-1-N-[2-[methyl(3-phenylmethoxypropyl)amino]ethyl]benzene-1,2-diamine?
The IUPAC name of 4-bromo-3-methyl-1-N-[2-[methyl(3-phenylmethoxypropyl)amino]ethyl]benzene-1,2-diamine (CID 166061905) is 4-bromo-3-methyl-1-N-[2-[methyl(3-phenylmethoxypropyl)amino]ethyl]benzene-1,2-diamine.
What is the SMILES notation for 4-bromo-3-methyl-1-N-[2-[methyl(3-phenylmethoxypropyl)amino]ethyl]benzene-1,2-diamine?
The canonical SMILES for 4-bromo-3-methyl-1-N-[2-[methyl(3-phenylmethoxypropyl)amino]ethyl]benzene-1,2-diamine is Cc1c(Br)ccc(NCCN(C)CCCOCc2ccccc2)c1N.
What is the InChIKey of 4-bromo-3-methyl-1-N-[2-[methyl(3-phenylmethoxypropyl)amino]ethyl]benzene-1,2-diamine?
The InChIKey is LKCJGHZEWQSSFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28BrN3O/c1-16-18(21)9-10-19(20(16)22)23-11-13-24(2)12-6-14-25-15-17-7-4-3-5-8-17/h3-5,7-10,23H,6,11-15,22H2,1-2H3.
What are the key properties of 4-bromo-3-methyl-1-N-[2-[methyl(3-phenylmethoxypropyl)amino]ethyl]benzene-1,2-diamine?
4-bromo-3-methyl-1-N-[2-[methyl(3-phenylmethoxypropyl)amino]ethyl]benzene-1,2-diamine has a molecular weight of 406.37 g/mol, XLogP of 4.29, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-methyl-1-N-[2-[methyl(3-phenylmethoxypropyl)amino]ethyl]benzene-1,2-diamine is sourced from PubChem (CID 166061905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).