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

C11H16N2O2 — CID 28826145

IUPACN-[(2S)-3-methylbutan-2-yl]-4-nitroaniline
SMILESCC(C)[C@H](C)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H16N2O2/c1-8(2)9(3)12-10-4-6-11(7-5-10)13(14)15/h4-9,12H,1-3H3/t9-/m0/s1
InChIKeyZRWLHKJBHBNKSL-VIFPVBQESA-N
MW208.26 g/mol
LogP3.05
Rot. Bonds4

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

N-[(2S)-3-methylbutan-2-yl]-4-nitroaniline (PubChem CID 28826145) has the molecular formula C11H16N2O2 and a molecular weight of 208.26 g/mol. Its IUPAC name is N-[(2S)-3-methylbutan-2-yl]-4-nitroaniline.

Molecular Properties

Compound NameN-[(2S)-3-methylbutan-2-yl]-4-nitroaniline
PubChem CID28826145
Molecular FormulaC11H16N2O2
Molecular Weight208.26 g/mol
Exact Mass208.12
IUPAC NameN-[(2S)-3-methylbutan-2-yl]-4-nitroaniline
SMILESCC(C)[C@H](C)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H16N2O2/c1-8(2)9(3)12-10-4-6-11(7-5-10)13(14)15/h4-9,12H,1-3H3/t9-/m0/s1
InChIKeyZRWLHKJBHBNKSL-VIFPVBQESA-N
XLogP3.05
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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
3-methyl-2-(4-nitroanilino)butanoic acid
CID 16769246
trimethyl-[2-(4-nitroanilino)propyl]azanium iodide
CID 22155036
N-[(2S)-1-chloro-3-methylbutan-2-yl]-4-nitroaniline
CID 139605451
2-(4-nitroanilino)propanamide
CID 43400796
(2S)-2-(4-nitroanilino)propanoic acid;hydrochloride
CID 69175766
1-N-methyl-3-N-(3-methylbutan-2-yl)-5-nitrobenzene-1,3-diamine
CID 80753774
(2S)-3-methyl-N-[(4-nitrophenyl)methyl]butan-2-amine
CID 28833402
N-(1-methoxypropan-2-yl)-4-nitroaniline
CID 23104376
1-(4-nitrophenyl)-2-propan-2-ylhydrazine
CID 101164865
4-nitro-N-(1-pyridin-4-ylethyl)aniline
CID 43396000
4-nitro-N-(1-pyrrolidin-1-ylethyl)aniline
CID 91987754

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-methylbutan-2-yl]-4-nitroaniline?
The IUPAC name of N-[(2S)-3-methylbutan-2-yl]-4-nitroaniline (CID 28826145) is N-[(2S)-3-methylbutan-2-yl]-4-nitroaniline.
What is the SMILES notation for N-[(2S)-3-methylbutan-2-yl]-4-nitroaniline?
The canonical SMILES for N-[(2S)-3-methylbutan-2-yl]-4-nitroaniline is CC(C)[C@H](C)Nc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[(2S)-3-methylbutan-2-yl]-4-nitroaniline?
The InChIKey is ZRWLHKJBHBNKSL-VIFPVBQESA-N. The full InChI is InChI=1S/C11H16N2O2/c1-8(2)9(3)12-10-4-6-11(7-5-10)13(14)15/h4-9,12H,1-3H3/t9-/m0/s1.
What are the key properties of N-[(2S)-3-methylbutan-2-yl]-4-nitroaniline?
N-[(2S)-3-methylbutan-2-yl]-4-nitroaniline has a molecular weight of 208.26 g/mol, XLogP of 3.05, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3-methylbutan-2-yl]-4-nitroaniline is sourced from PubChem (CID 28826145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).