1-N-[[3-(bromomethyl)oxetan-3-yl]methyl]-2-methyl-4-N-(6-methyl-2-pyridinyl)benzene-1,4-diamine

C18H22BrN3O — CID 156563973

IUPAC1-N-[[3-(bromomethyl)oxetan-3-yl]methyl]-2-methyl-4-N-(6-methyl-2-pyridinyl)benzene-1,4-diamine
SMILESCc1cccc(Nc2ccc(NCC3(CBr)COC3)c(C)c2)n1
InChIInChI=1S/C18H22BrN3O/c1-13-8-15(22-17-5-3-4-14(2)21-17)6-7-16(13)20-10-18(9-19)11-23-12-18/h3-8,20H,9-12H2,1-2H3,(H,21,22)
InChIKeyALJUMWKTVSZJAM-UHFFFAOYSA-N
MW376.30 g/mol
LogP4.27
Rot. Bonds6

About 1-N-[[3-(bromomethyl)oxetan-3-yl]methyl]-2-methyl-4-N-(6-methyl-2-pyridinyl)benzene-1,4-diamine

1-N-[[3-(bromomethyl)oxetan-3-yl]methyl]-2-methyl-4-N-(6-methyl-2-pyridinyl)benzene-1,4-diamine (PubChem CID 156563973) has the molecular formula C18H22BrN3O and a molecular weight of 376.30 g/mol. Its IUPAC name is 1-N-[[3-(bromomethyl)oxetan-3-yl]methyl]-2-methyl-4-N-(6-methyl-2-pyridinyl)benzene-1,4-diamine.

Molecular Properties

Compound Name1-N-[[3-(bromomethyl)oxetan-3-yl]methyl]-2-methyl-4-N-(6-methyl-2-pyridinyl)benzene-1,4-diamine
PubChem CID156563973
Molecular FormulaC18H22BrN3O
Molecular Weight376.30 g/mol
Exact Mass375.09
IUPAC Name1-N-[[3-(bromomethyl)oxetan-3-yl]methyl]-2-methyl-4-N-(6-methyl-2-pyridinyl)benzene-1,4-diamine
SMILESCc1cccc(Nc2ccc(NCC3(CBr)COC3)c(C)c2)n1
InChIInChI=1S/C18H22BrN3O/c1-13-8-15(22-17-5-3-4-14(2)21-17)6-7-16(13)20-10-18(9-19)11-23-12-18/h3-8,20H,9-12H2,1-2H3,(H,21,22)
InChIKeyALJUMWKTVSZJAM-UHFFFAOYSA-N
XLogP4.27
TPSA46.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.30
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-N-[[3-(bromomethyl)oxetan-3-yl]methyl]-2-methyl-4-N-(6-methyl-2-pyridinyl)benzene-1,4-diamine?
The IUPAC name of 1-N-[[3-(bromomethyl)oxetan-3-yl]methyl]-2-methyl-4-N-(6-methyl-2-pyridinyl)benzene-1,4-diamine (CID 156563973) is 1-N-[[3-(bromomethyl)oxetan-3-yl]methyl]-2-methyl-4-N-(6-methyl-2-pyridinyl)benzene-1,4-diamine.
What is the SMILES notation for 1-N-[[3-(bromomethyl)oxetan-3-yl]methyl]-2-methyl-4-N-(6-methyl-2-pyridinyl)benzene-1,4-diamine?
The canonical SMILES for 1-N-[[3-(bromomethyl)oxetan-3-yl]methyl]-2-methyl-4-N-(6-methyl-2-pyridinyl)benzene-1,4-diamine is Cc1cccc(Nc2ccc(NCC3(CBr)COC3)c(C)c2)n1.
What is the InChIKey of 1-N-[[3-(bromomethyl)oxetan-3-yl]methyl]-2-methyl-4-N-(6-methyl-2-pyridinyl)benzene-1,4-diamine?
The InChIKey is ALJUMWKTVSZJAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22BrN3O/c1-13-8-15(22-17-5-3-4-14(2)21-17)6-7-16(13)20-10-18(9-19)11-23-12-18/h3-8,20H,9-12H2,1-2H3,(H,21,22).
What are the key properties of 1-N-[[3-(bromomethyl)oxetan-3-yl]methyl]-2-methyl-4-N-(6-methyl-2-pyridinyl)benzene-1,4-diamine?
1-N-[[3-(bromomethyl)oxetan-3-yl]methyl]-2-methyl-4-N-(6-methyl-2-pyridinyl)benzene-1,4-diamine has a molecular weight of 376.30 g/mol, XLogP of 4.27, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[[3-(bromomethyl)oxetan-3-yl]methyl]-2-methyl-4-N-(6-methyl-2-pyridinyl)benzene-1,4-diamine is sourced from PubChem (CID 156563973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).