N-[(2S)-1-chloro-3-methylbutan-2-yl]-4-nitroaniline

C11H15ClN2O2 — CID 139605451

IUPACN-[(2S)-1-chloro-3-methylbutan-2-yl]-4-nitroaniline
SMILESCC(C)[C@@H](CCl)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H15ClN2O2/c1-8(2)11(7-12)13-9-3-5-10(6-4-9)14(15)16/h3-6,8,11,13H,7H2,1-2H3/t11-/m1/s1
InChIKeyQMEQBCXFOWWGPU-LLVKDONJSA-N
MW242.71 g/mol
LogP3.27
Rot. Bonds5

About N-[(2S)-1-chloro-3-methylbutan-2-yl]-4-nitroaniline

N-[(2S)-1-chloro-3-methylbutan-2-yl]-4-nitroaniline (PubChem CID 139605451) has the molecular formula C11H15ClN2O2 and a molecular weight of 242.71 g/mol. Its IUPAC name is N-[(2S)-1-chloro-3-methylbutan-2-yl]-4-nitroaniline.

Molecular Properties

Compound NameN-[(2S)-1-chloro-3-methylbutan-2-yl]-4-nitroaniline
PubChem CID139605451
Molecular FormulaC11H15ClN2O2
Molecular Weight242.71 g/mol
Exact Mass242.08
IUPAC NameN-[(2S)-1-chloro-3-methylbutan-2-yl]-4-nitroaniline
SMILESCC(C)[C@@H](CCl)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H15ClN2O2/c1-8(2)11(7-12)13-9-3-5-10(6-4-9)14(15)16/h3-6,8,11,13H,7H2,1-2H3/t11-/m1/s1
InChIKeyQMEQBCXFOWWGPU-LLVKDONJSA-N
XLogP3.27
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.71
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(2-methylpentan-3-yl)-4-nitroaniline
CID 43785816
N-[(2S)-3-methylbutan-2-yl]-4-nitroaniline
CID 28826145
N-(2-chloro-1-phenylethyl)-4-nitroaniline
CID 139605440
N-(1-methoxypropan-2-yl)-4-nitroaniline
CID 23104376
3-methyl-2-(4-nitroanilino)butanoic acid
CID 16769246
trimethyl-[2-(4-nitroanilino)propyl]azanium iodide
CID 22155036
2-(4-nitroanilino)propanamide
CID 43400796
(2S)-2-(4-nitroanilino)propanoic acid;hydrochloride
CID 69175766
4-nitro-N-nonan-2-ylaniline
CID 43719788
1-[(3R)-1-hydroxy-4-methylpentan-3-yl]-3-(4-nitrophenyl)urea
CID 97318875
1-(4-nitrophenyl)-2-propan-2-ylhydrazine
CID 101164865
2-[4-[(4-nitrophenyl)diazenyl]anilino]propan-1-ol
CID 19819208

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-chloro-3-methylbutan-2-yl]-4-nitroaniline?
The IUPAC name of N-[(2S)-1-chloro-3-methylbutan-2-yl]-4-nitroaniline (CID 139605451) is N-[(2S)-1-chloro-3-methylbutan-2-yl]-4-nitroaniline.
What is the SMILES notation for N-[(2S)-1-chloro-3-methylbutan-2-yl]-4-nitroaniline?
The canonical SMILES for N-[(2S)-1-chloro-3-methylbutan-2-yl]-4-nitroaniline is CC(C)[C@@H](CCl)Nc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[(2S)-1-chloro-3-methylbutan-2-yl]-4-nitroaniline?
The InChIKey is QMEQBCXFOWWGPU-LLVKDONJSA-N. The full InChI is InChI=1S/C11H15ClN2O2/c1-8(2)11(7-12)13-9-3-5-10(6-4-9)14(15)16/h3-6,8,11,13H,7H2,1-2H3/t11-/m1/s1.
What are the key properties of N-[(2S)-1-chloro-3-methylbutan-2-yl]-4-nitroaniline?
N-[(2S)-1-chloro-3-methylbutan-2-yl]-4-nitroaniline has a molecular weight of 242.71 g/mol, XLogP of 3.27, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-chloro-3-methylbutan-2-yl]-4-nitroaniline is sourced from PubChem (CID 139605451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).