2-bromo-N-[(2S)-4-methylpentan-2-yl]aniline

C12H18BrN — CID 28526026

IUPAC2-bromo-N-[(2S)-4-methylpentan-2-yl]aniline
SMILESCC(C)C[C@H](C)Nc1ccccc1Br
InChIInChI=1S/C12H18BrN/c1-9(2)8-10(3)14-12-7-5-4-6-11(12)13/h4-7,9-10,14H,8H2,1-3H3/t10-/m0/s1
InChIKeyQLFOLJOBVLBBPX-JTQLQIEISA-N
MW256.19 g/mol
LogP4.30
Rot. Bonds4

About 2-bromo-N-[(2S)-4-methylpentan-2-yl]aniline

2-bromo-N-[(2S)-4-methylpentan-2-yl]aniline (PubChem CID 28526026) has the molecular formula C12H18BrN and a molecular weight of 256.19 g/mol. Its IUPAC name is 2-bromo-N-[(2S)-4-methylpentan-2-yl]aniline.

Molecular Properties

Compound Name2-bromo-N-[(2S)-4-methylpentan-2-yl]aniline
PubChem CID28526026
Molecular FormulaC12H18BrN
Molecular Weight256.19 g/mol
Exact Mass255.06
IUPAC Name2-bromo-N-[(2S)-4-methylpentan-2-yl]aniline
SMILESCC(C)C[C@H](C)Nc1ccccc1Br
InChIInChI=1S/C12H18BrN/c1-9(2)8-10(3)14-12-7-5-4-6-11(12)13/h4-7,9-10,14H,8H2,1-3H3/t10-/m0/s1
InChIKeyQLFOLJOBVLBBPX-JTQLQIEISA-N
XLogP4.30
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.19
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[(2S)-4-methylpentan-2-yl]aniline?
The IUPAC name of 2-bromo-N-[(2S)-4-methylpentan-2-yl]aniline (CID 28526026) is 2-bromo-N-[(2S)-4-methylpentan-2-yl]aniline.
What is the SMILES notation for 2-bromo-N-[(2S)-4-methylpentan-2-yl]aniline?
The canonical SMILES for 2-bromo-N-[(2S)-4-methylpentan-2-yl]aniline is CC(C)C[C@H](C)Nc1ccccc1Br.
What is the InChIKey of 2-bromo-N-[(2S)-4-methylpentan-2-yl]aniline?
The InChIKey is QLFOLJOBVLBBPX-JTQLQIEISA-N. The full InChI is InChI=1S/C12H18BrN/c1-9(2)8-10(3)14-12-7-5-4-6-11(12)13/h4-7,9-10,14H,8H2,1-3H3/t10-/m0/s1.
What are the key properties of 2-bromo-N-[(2S)-4-methylpentan-2-yl]aniline?
2-bromo-N-[(2S)-4-methylpentan-2-yl]aniline has a molecular weight of 256.19 g/mol, XLogP of 4.30, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[(2S)-4-methylpentan-2-yl]aniline is sourced from PubChem (CID 28526026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).