3-bromo-N-heptan-3-yl-4-methylaniline

C14H22BrN — CID 63946952

IUPAC3-bromo-N-heptan-3-yl-4-methylaniline
SMILESCCCCC(CC)Nc1ccc(C)c(Br)c1
InChIInChI=1S/C14H22BrN/c1-4-6-7-12(5-2)16-13-9-8-11(3)14(15)10-13/h8-10,12,16H,4-7H2,1-3H3
InChIKeyMFQOKCZBFIJMNX-UHFFFAOYSA-N
MW284.24 g/mol
LogP5.14
Rot. Bonds6

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

3-bromo-N-heptan-3-yl-4-methylaniline (PubChem CID 63946952) has the molecular formula C14H22BrN and a molecular weight of 284.24 g/mol. Its IUPAC name is 3-bromo-N-heptan-3-yl-4-methylaniline.

Molecular Properties

Compound Name3-bromo-N-heptan-3-yl-4-methylaniline
PubChem CID63946952
Molecular FormulaC14H22BrN
Molecular Weight284.24 g/mol
Exact Mass283.09
IUPAC Name3-bromo-N-heptan-3-yl-4-methylaniline
SMILESCCCCC(CC)Nc1ccc(C)c(Br)c1
InChIInChI=1S/C14H22BrN/c1-4-6-7-12(5-2)16-13-9-8-11(3)14(15)10-13/h8-10,12,16H,4-7H2,1-3H3
InChIKeyMFQOKCZBFIJMNX-UHFFFAOYSA-N
XLogP5.14
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500284.24
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

3-fluoro-N-heptan-3-yl-4-methylaniline
CID 63944501
N-(3-bromo-4-methylphenyl)-2-ethylhexanamide
CID 55223159
3-bromo-4-methyl-N-(2-methylpentan-3-yl)aniline
CID 63463599
3-bromo-4-methyl-N-(5-methylhexan-2-yl)aniline
CID 63464565
3-bromo-4-methyl-N-(1-phenylbutyl)aniline
CID 63463611
ethyl 2-(3-bromo-4-methylanilino)butanoate
CID 64669977
N-heptan-3-yl-2,3-dihydro-1,4-benzodioxin-6-amine
CID 63945872
N-heptan-3-yl-3-propan-2-ylaniline
CID 63946892
N-heptan-3-yl-3-pyrrol-1-ylaniline
CID 63944364
3-fluoro-N-heptan-3-yl-4-methoxyaniline
CID 63944319
3-bromo-N-[1-(4-ethylphenyl)propyl]-4-methylaniline
CID 63464250
4-fluoro-N-heptan-3-yl-3-methoxyaniline
CID 114838067

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-heptan-3-yl-4-methylaniline?
The IUPAC name of 3-bromo-N-heptan-3-yl-4-methylaniline (CID 63946952) is 3-bromo-N-heptan-3-yl-4-methylaniline.
What is the SMILES notation for 3-bromo-N-heptan-3-yl-4-methylaniline?
The canonical SMILES for 3-bromo-N-heptan-3-yl-4-methylaniline is CCCCC(CC)Nc1ccc(C)c(Br)c1.
What is the InChIKey of 3-bromo-N-heptan-3-yl-4-methylaniline?
The InChIKey is MFQOKCZBFIJMNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BrN/c1-4-6-7-12(5-2)16-13-9-8-11(3)14(15)10-13/h8-10,12,16H,4-7H2,1-3H3.
What are the key properties of 3-bromo-N-heptan-3-yl-4-methylaniline?
3-bromo-N-heptan-3-yl-4-methylaniline has a molecular weight of 284.24 g/mol, XLogP of 5.14, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-heptan-3-yl-4-methylaniline is sourced from PubChem (CID 63946952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).