4-bromo-N-heptyl-2-methylaniline

C14H22BrN — CID 43129195

IUPAC4-bromo-N-heptyl-2-methylaniline
SMILESCCCCCCCNc1ccc(Br)cc1C
InChIInChI=1S/C14H22BrN/c1-3-4-5-6-7-10-16-14-9-8-13(15)11-12(14)2/h8-9,11,16H,3-7,10H2,1-2H3
InChIKeyWPQSZWSIIAYWCD-UHFFFAOYSA-N
MW284.24 g/mol
LogP5.14
Rot. Bonds7

About 4-bromo-N-heptyl-2-methylaniline

4-bromo-N-heptyl-2-methylaniline (PubChem CID 43129195) has the molecular formula C14H22BrN and a molecular weight of 284.24 g/mol. Its IUPAC name is 4-bromo-N-heptyl-2-methylaniline.

Molecular Properties

Compound Name4-bromo-N-heptyl-2-methylaniline
PubChem CID43129195
Molecular FormulaC14H22BrN
Molecular Weight284.24 g/mol
Exact Mass283.09
IUPAC Name4-bromo-N-heptyl-2-methylaniline
SMILESCCCCCCCNc1ccc(Br)cc1C
InChIInChI=1S/C14H22BrN/c1-3-4-5-6-7-10-16-14-9-8-13(15)11-12(14)2/h8-9,11,16H,3-7,10H2,1-2H3
InChIKeyWPQSZWSIIAYWCD-UHFFFAOYSA-N
XLogP5.14
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

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

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-2-ethyl-N-heptylaniline
CID 81292359
2,5-dibromo-N-decylaniline
CID 63492917
4-bromo-N-(3-fluoropropyl)-2-methylaniline
CID 81105381
4-fluoro-N-heptyl-2-methylaniline
CID 43129346
N-dodecyl-4-fluoro-2-methylaniline
CID 63489528
4-fluoro-N-hexyl-2-methylaniline
CID 28877875
4-bromo-N-(3-ethylsulfonylpropyl)-2-methylaniline
CID 65094187
4-methoxy-2-methyl-N-nonylaniline
CID 63492120
4-bromo-N-ethyl-2-methylaniline
CID 23053407
N'-(4-bromo-2-methylphenyl)-N-hexyloxamide
CID 47148018
5-bromo-4-fluoro-2-methyl-N-nonylaniline
CID 107591959
2-N-(4-bromo-2-methylphenyl)-4-N-pentylpyrimidine-2,4-diamine
CID 112900415

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-heptyl-2-methylaniline?
The IUPAC name of 4-bromo-N-heptyl-2-methylaniline (CID 43129195) is 4-bromo-N-heptyl-2-methylaniline.
What is the SMILES notation for 4-bromo-N-heptyl-2-methylaniline?
The canonical SMILES for 4-bromo-N-heptyl-2-methylaniline is CCCCCCCNc1ccc(Br)cc1C.
What is the InChIKey of 4-bromo-N-heptyl-2-methylaniline?
The InChIKey is WPQSZWSIIAYWCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BrN/c1-3-4-5-6-7-10-16-14-9-8-13(15)11-12(14)2/h8-9,11,16H,3-7,10H2,1-2H3.
What are the key properties of 4-bromo-N-heptyl-2-methylaniline?
4-bromo-N-heptyl-2-methylaniline has a molecular weight of 284.24 g/mol, XLogP of 5.14, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-heptyl-2-methylaniline is sourced from PubChem (CID 43129195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).