4-bromo-N-heptan-4-yl-3-methoxyaniline

C14H22BrNO — CID 82858432

IUPAC4-bromo-N-heptan-4-yl-3-methoxyaniline
SMILESCCCC(CCC)Nc1ccc(Br)c(OC)c1
InChIInChI=1S/C14H22BrNO/c1-4-6-11(7-5-2)16-12-8-9-13(15)14(10-12)17-3/h8-11,16H,4-7H2,1-3H3
InChIKeyIHEMJRCWLWMPIA-UHFFFAOYSA-N
MW300.24 g/mol
LogP4.84
Rot. Bonds7

About 4-bromo-N-heptan-4-yl-3-methoxyaniline

4-bromo-N-heptan-4-yl-3-methoxyaniline (PubChem CID 82858432) has the molecular formula C14H22BrNO and a molecular weight of 300.24 g/mol. Its IUPAC name is 4-bromo-N-heptan-4-yl-3-methoxyaniline.

Molecular Properties

Compound Name4-bromo-N-heptan-4-yl-3-methoxyaniline
PubChem CID82858432
Molecular FormulaC14H22BrNO
Molecular Weight300.24 g/mol
Exact Mass299.09
IUPAC Name4-bromo-N-heptan-4-yl-3-methoxyaniline
SMILESCCCC(CCC)Nc1ccc(Br)c(OC)c1
InChIInChI=1S/C14H22BrNO/c1-4-6-11(7-5-2)16-12-8-9-13(15)14(10-12)17-3/h8-11,16H,4-7H2,1-3H3
InChIKeyIHEMJRCWLWMPIA-UHFFFAOYSA-N
XLogP4.84
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.24
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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ethyl 3-(4-bromo-3-methoxyanilino)butanoate
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2-(4-bromo-3-methoxyanilino)-N-(3-methylbutyl)propanamide
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2-(4-bromo-3-methoxyanilino)-3-methoxypropanoic acid
CID 103261943
4-bromo-N-[1-(3,5-difluorophenyl)ethyl]-3-methoxyaniline
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2-amino-N-(4-bromo-3-methoxyphenyl)hexanamide
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4-bromo-N-[1-(1-ethylpiperidin-4-yl)ethyl]-3-methoxyaniline
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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-heptan-4-yl-3-methoxyaniline?
The IUPAC name of 4-bromo-N-heptan-4-yl-3-methoxyaniline (CID 82858432) is 4-bromo-N-heptan-4-yl-3-methoxyaniline.
What is the SMILES notation for 4-bromo-N-heptan-4-yl-3-methoxyaniline?
The canonical SMILES for 4-bromo-N-heptan-4-yl-3-methoxyaniline is CCCC(CCC)Nc1ccc(Br)c(OC)c1.
What is the InChIKey of 4-bromo-N-heptan-4-yl-3-methoxyaniline?
The InChIKey is IHEMJRCWLWMPIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BrNO/c1-4-6-11(7-5-2)16-12-8-9-13(15)14(10-12)17-3/h8-11,16H,4-7H2,1-3H3.
What are the key properties of 4-bromo-N-heptan-4-yl-3-methoxyaniline?
4-bromo-N-heptan-4-yl-3-methoxyaniline has a molecular weight of 300.24 g/mol, XLogP of 4.84, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-heptan-4-yl-3-methoxyaniline is sourced from PubChem (CID 82858432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).