3-bromo-5-chloro-2-ethoxy-N-nonan-2-ylaniline

C17H27BrClNO — CID 63432230

IUPAC3-bromo-5-chloro-2-ethoxy-N-nonan-2-ylaniline
SMILESCCCCCCCC(C)Nc1cc(Cl)cc(Br)c1OCC
InChIInChI=1S/C17H27BrClNO/c1-4-6-7-8-9-10-13(3)20-16-12-14(19)11-15(18)17(16)21-5-2/h11-13,20H,4-10H2,1-3H3
InChIKeyMTJIOROFMLXJDK-UHFFFAOYSA-N
MW376.77 g/mol
LogP6.66
Rot. Bonds10

About 3-bromo-5-chloro-2-ethoxy-N-nonan-2-ylaniline

3-bromo-5-chloro-2-ethoxy-N-nonan-2-ylaniline (PubChem CID 63432230) has the molecular formula C17H27BrClNO and a molecular weight of 376.77 g/mol. Its IUPAC name is 3-bromo-5-chloro-2-ethoxy-N-nonan-2-ylaniline.

Molecular Properties

Compound Name3-bromo-5-chloro-2-ethoxy-N-nonan-2-ylaniline
PubChem CID63432230
Molecular FormulaC17H27BrClNO
Molecular Weight376.77 g/mol
Exact Mass375.10
IUPAC Name3-bromo-5-chloro-2-ethoxy-N-nonan-2-ylaniline
SMILESCCCCCCCC(C)Nc1cc(Cl)cc(Br)c1OCC
InChIInChI=1S/C17H27BrClNO/c1-4-6-7-8-9-10-13(3)20-16-12-14(19)11-15(18)17(16)21-5-2/h11-13,20H,4-10H2,1-3H3
InChIKeyMTJIOROFMLXJDK-UHFFFAOYSA-N
XLogP6.66
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.77
LogP ≤ 56.66
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

2-bromo-5-chloro-N-octan-2-ylaniline
CID 81270708
3-bromo-5-chloro-N-(1-cyclohexylethyl)-2-ethoxyaniline
CID 43782643
5-chloro-2-fluoro-N-nonan-2-ylaniline
CID 43381901
4-bromo-2,3-dichloro-N-octan-2-ylaniline
CID 107787672
5-chloro-2-ethoxy-N-hexan-2-ylaniline
CID 63451337
3-bromo-5-chloro-2-ethoxy-N-[1-(3-methylpyrazin-2-yl)ethyl]aniline
CID 102613332
3,5-dichloro-N-nonan-2-ylaniline
CID 55199203
1-(3-bromo-5-chloro-2-methoxyphenyl)decan-1-amine
CID 65447812
2,4-dichloro-N-nonan-2-ylaniline
CID 55199008
N-(3-bromo-5-chloro-2-ethoxyphenyl)cycloheptanamine
CID 43690709
2-bromo-N-nonan-2-ylaniline
CID 43129843
3-bromo-5-chloro-2-(difluoromethoxy)-N-heptan-3-ylaniline
CID 63947321

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-chloro-2-ethoxy-N-nonan-2-ylaniline?
The IUPAC name of 3-bromo-5-chloro-2-ethoxy-N-nonan-2-ylaniline (CID 63432230) is 3-bromo-5-chloro-2-ethoxy-N-nonan-2-ylaniline.
What is the SMILES notation for 3-bromo-5-chloro-2-ethoxy-N-nonan-2-ylaniline?
The canonical SMILES for 3-bromo-5-chloro-2-ethoxy-N-nonan-2-ylaniline is CCCCCCCC(C)Nc1cc(Cl)cc(Br)c1OCC.
What is the InChIKey of 3-bromo-5-chloro-2-ethoxy-N-nonan-2-ylaniline?
The InChIKey is MTJIOROFMLXJDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27BrClNO/c1-4-6-7-8-9-10-13(3)20-16-12-14(19)11-15(18)17(16)21-5-2/h11-13,20H,4-10H2,1-3H3.
What are the key properties of 3-bromo-5-chloro-2-ethoxy-N-nonan-2-ylaniline?
3-bromo-5-chloro-2-ethoxy-N-nonan-2-ylaniline has a molecular weight of 376.77 g/mol, XLogP of 6.66, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-chloro-2-ethoxy-N-nonan-2-ylaniline is sourced from PubChem (CID 63432230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).