3-bromo-N-heptan-3-yl-2-(methoxymethyl)aniline

C15H24BrNO — CID 63946322

IUPAC3-bromo-N-heptan-3-yl-2-(methoxymethyl)aniline
SMILESCCCCC(CC)Nc1cccc(Br)c1COC
InChIInChI=1S/C15H24BrNO/c1-4-6-8-12(5-2)17-15-10-7-9-14(16)13(15)11-18-3/h7,9-10,12,17H,4-6,8,11H2,1-3H3
InChIKeyRHJJTUQBDOSPSN-UHFFFAOYSA-N
MW314.27 g/mol
LogP4.98
Rot. Bonds8

About 3-bromo-N-heptan-3-yl-2-(methoxymethyl)aniline

3-bromo-N-heptan-3-yl-2-(methoxymethyl)aniline (PubChem CID 63946322) has the molecular formula C15H24BrNO and a molecular weight of 314.27 g/mol. Its IUPAC name is 3-bromo-N-heptan-3-yl-2-(methoxymethyl)aniline.

Molecular Properties

Compound Name3-bromo-N-heptan-3-yl-2-(methoxymethyl)aniline
PubChem CID63946322
Molecular FormulaC15H24BrNO
Molecular Weight314.27 g/mol
Exact Mass313.10
IUPAC Name3-bromo-N-heptan-3-yl-2-(methoxymethyl)aniline
SMILESCCCCC(CC)Nc1cccc(Br)c1COC
InChIInChI=1S/C15H24BrNO/c1-4-6-8-12(5-2)17-15-10-7-9-14(16)13(15)11-18-3/h7,9-10,12,17H,4-6,8,11H2,1-3H3
InChIKeyRHJJTUQBDOSPSN-UHFFFAOYSA-N
XLogP4.98
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.27
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-N-[3-bromo-2-(methoxymethyl)phenyl]-5-methoxypentane-1,4-diamine
CID 103389429
methyl 2-[3-bromo-2-(methoxymethyl)anilino]butanoate
CID 113292588
butyl 2-[3-bromo-2-(methoxymethyl)anilino]acetate
CID 61166195
5-[1-[3-bromo-2-(methoxymethyl)anilino]ethyl]benzene-1,3-diol
CID 107706265
3-bromo-N-[1-(3-bromophenyl)ethyl]-2-(methoxymethyl)aniline
CID 63452354
3-bromo-2-(methoxymethyl)-N-(3-methoxypropyl)aniline
CID 61166782
3-bromo-N-[1-(2,5-dimethylfuran-3-yl)ethyl]-2-(methoxymethyl)aniline
CID 61167356
3-bromo-2-(methoxymethyl)-N-(2-methyl-1-thiophen-2-ylpropyl)aniline
CID 61166779
3-bromo-N-[1-(2-chlorophenyl)ethyl]-2-(methoxymethyl)aniline
CID 63452786
3-bromo-N-[1-(2-fluorophenyl)propan-2-yl]-2-(methoxymethyl)aniline
CID 114829477
2-[1-[3-bromo-2-(methoxymethyl)anilino]ethyl]benzene-1,4-diol
CID 61167159
3-bromo-N-[(4-ethylphenyl)methyl]-2-(methoxymethyl)aniline
CID 63452483

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-heptan-3-yl-2-(methoxymethyl)aniline?
The IUPAC name of 3-bromo-N-heptan-3-yl-2-(methoxymethyl)aniline (CID 63946322) is 3-bromo-N-heptan-3-yl-2-(methoxymethyl)aniline.
What is the SMILES notation for 3-bromo-N-heptan-3-yl-2-(methoxymethyl)aniline?
The canonical SMILES for 3-bromo-N-heptan-3-yl-2-(methoxymethyl)aniline is CCCCC(CC)Nc1cccc(Br)c1COC.
What is the InChIKey of 3-bromo-N-heptan-3-yl-2-(methoxymethyl)aniline?
The InChIKey is RHJJTUQBDOSPSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24BrNO/c1-4-6-8-12(5-2)17-15-10-7-9-14(16)13(15)11-18-3/h7,9-10,12,17H,4-6,8,11H2,1-3H3.
What are the key properties of 3-bromo-N-heptan-3-yl-2-(methoxymethyl)aniline?
3-bromo-N-heptan-3-yl-2-(methoxymethyl)aniline has a molecular weight of 314.27 g/mol, XLogP of 4.98, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-heptan-3-yl-2-(methoxymethyl)aniline is sourced from PubChem (CID 63946322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).