4-bromo-3-methyl-2-(morpholin-4-ylmethyl)-6-nitroaniline

C12H16BrN3O3 — CID 10758766

IUPAC4-bromo-3-methyl-2-(morpholin-4-ylmethyl)-6-nitroaniline
SMILESCc1c(Br)cc([N+](=O)[O-])c(N)c1CN1CCOCC1
InChIInChI=1S/C12H16BrN3O3/c1-8-9(7-15-2-4-19-5-3-15)12(14)11(16(17)18)6-10(8)13/h6H,2-5,7,14H2,1H3
InChIKeyYBFHJOFSCPRABN-UHFFFAOYSA-N
MW330.18 g/mol
LogP2.08
Rot. Bonds3

About 4-bromo-3-methyl-2-(morpholin-4-ylmethyl)-6-nitroaniline

4-bromo-3-methyl-2-(morpholin-4-ylmethyl)-6-nitroaniline (PubChem CID 10758766) has the molecular formula C12H16BrN3O3 and a molecular weight of 330.18 g/mol. Its IUPAC name is 4-bromo-3-methyl-2-(morpholin-4-ylmethyl)-6-nitroaniline.

Molecular Properties

Compound Name4-bromo-3-methyl-2-(morpholin-4-ylmethyl)-6-nitroaniline
PubChem CID10758766
Molecular FormulaC12H16BrN3O3
Molecular Weight330.18 g/mol
Exact Mass329.04
IUPAC Name4-bromo-3-methyl-2-(morpholin-4-ylmethyl)-6-nitroaniline
SMILESCc1c(Br)cc([N+](=O)[O-])c(N)c1CN1CCOCC1
InChIInChI=1S/C12H16BrN3O3/c1-8-9(7-15-2-4-19-5-3-15)12(14)11(16(17)18)6-10(8)13/h6H,2-5,7,14H2,1H3
InChIKeyYBFHJOFSCPRABN-UHFFFAOYSA-N
XLogP2.08
TPSA81.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.18
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-methyl-2-(morpholin-4-ylmethyl)-6-nitroaniline?
The IUPAC name of 4-bromo-3-methyl-2-(morpholin-4-ylmethyl)-6-nitroaniline (CID 10758766) is 4-bromo-3-methyl-2-(morpholin-4-ylmethyl)-6-nitroaniline.
What is the SMILES notation for 4-bromo-3-methyl-2-(morpholin-4-ylmethyl)-6-nitroaniline?
The canonical SMILES for 4-bromo-3-methyl-2-(morpholin-4-ylmethyl)-6-nitroaniline is Cc1c(Br)cc([N+](=O)[O-])c(N)c1CN1CCOCC1.
What is the InChIKey of 4-bromo-3-methyl-2-(morpholin-4-ylmethyl)-6-nitroaniline?
The InChIKey is YBFHJOFSCPRABN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrN3O3/c1-8-9(7-15-2-4-19-5-3-15)12(14)11(16(17)18)6-10(8)13/h6H,2-5,7,14H2,1H3.
What are the key properties of 4-bromo-3-methyl-2-(morpholin-4-ylmethyl)-6-nitroaniline?
4-bromo-3-methyl-2-(morpholin-4-ylmethyl)-6-nitroaniline has a molecular weight of 330.18 g/mol, XLogP of 2.08, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-methyl-2-(morpholin-4-ylmethyl)-6-nitroaniline is sourced from PubChem (CID 10758766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).