3-bromo-5-methoxy-N-nonan-2-ylaniline

C16H26BrNO — CID 82857292

IUPAC3-bromo-5-methoxy-N-nonan-2-ylaniline
SMILESCCCCCCCC(C)Nc1cc(Br)cc(OC)c1
InChIInChI=1S/C16H26BrNO/c1-4-5-6-7-8-9-13(2)18-15-10-14(17)11-16(12-15)19-3/h10-13,18H,4-9H2,1-3H3
InChIKeyIQBYOBYWERFTLT-UHFFFAOYSA-N
MW328.29 g/mol
LogP5.62
Rot. Bonds9

About 3-bromo-5-methoxy-N-nonan-2-ylaniline

3-bromo-5-methoxy-N-nonan-2-ylaniline (PubChem CID 82857292) has the molecular formula C16H26BrNO and a molecular weight of 328.29 g/mol. Its IUPAC name is 3-bromo-5-methoxy-N-nonan-2-ylaniline.

Molecular Properties

Compound Name3-bromo-5-methoxy-N-nonan-2-ylaniline
PubChem CID82857292
Molecular FormulaC16H26BrNO
Molecular Weight328.29 g/mol
Exact Mass327.12
IUPAC Name3-bromo-5-methoxy-N-nonan-2-ylaniline
SMILESCCCCCCCC(C)Nc1cc(Br)cc(OC)c1
InChIInChI=1S/C16H26BrNO/c1-4-5-6-7-8-9-13(2)18-15-10-14(17)11-16(12-15)19-3/h10-13,18H,4-9H2,1-3H3
InChIKeyIQBYOBYWERFTLT-UHFFFAOYSA-N
XLogP5.62
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.29
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-5-methoxy-N-octan-2-ylaniline
CID 82857926
2-(3-bromo-5-methoxyanilino)-N-pentylpropanamide
CID 82867453
methyl 2-(3-bromo-5-methoxyanilino)hexanoate
CID 103262055
2-(3-bromo-5-methoxyanilino)hexanoic acid
CID 103262077
3-(3-bromo-5-methoxyanilino)butanoic acid
CID 82868127
1-N,4-N-bis[(2R)-nonan-2-yl]benzene-1,4-diamine
CID 98160565
3,5-dichloro-N-nonan-2-ylaniline
CID 55199203
ethyl 2-(3-bromo-5-methoxyanilino)pentanoate
CID 83041235
3-(3-bromo-5-methoxyanilino)-N'-hydroxybutanimidamide
CID 82867427
6-bromo-N-nonan-2-ylpyridin-3-amine
CID 114051593
2,5-dimethoxy-N-octan-2-ylaniline
CID 43129776
2,4-dimethoxy-N-nonan-2-ylaniline
CID 43129720

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-methoxy-N-nonan-2-ylaniline?
The IUPAC name of 3-bromo-5-methoxy-N-nonan-2-ylaniline (CID 82857292) is 3-bromo-5-methoxy-N-nonan-2-ylaniline.
What is the SMILES notation for 3-bromo-5-methoxy-N-nonan-2-ylaniline?
The canonical SMILES for 3-bromo-5-methoxy-N-nonan-2-ylaniline is CCCCCCCC(C)Nc1cc(Br)cc(OC)c1.
What is the InChIKey of 3-bromo-5-methoxy-N-nonan-2-ylaniline?
The InChIKey is IQBYOBYWERFTLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26BrNO/c1-4-5-6-7-8-9-13(2)18-15-10-14(17)11-16(12-15)19-3/h10-13,18H,4-9H2,1-3H3.
What are the key properties of 3-bromo-5-methoxy-N-nonan-2-ylaniline?
3-bromo-5-methoxy-N-nonan-2-ylaniline has a molecular weight of 328.29 g/mol, XLogP of 5.62, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-methoxy-N-nonan-2-ylaniline is sourced from PubChem (CID 82857292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).