4-N-[(2S)-butan-2-yl]-2-nitrobenzene-1,4-diamine

C10H15N3O2 — CID 163875157

IUPAC4-N-[(2S)-butan-2-yl]-2-nitrobenzene-1,4-diamine
SMILESCC[C@H](C)Nc1ccc(N)c([N+](=O)[O-])c1
InChIInChI=1S/C10H15N3O2/c1-3-7(2)12-8-4-5-9(11)10(6-8)13(14)15/h4-7,12H,3,11H2,1-2H3/t7-/m0/s1
InChIKeyPOGDERIGNBCRHT-ZETCQYMHSA-N
MW209.25 g/mol
LogP2.39
Rot. Bonds4

About 4-N-[(2S)-butan-2-yl]-2-nitrobenzene-1,4-diamine

4-N-[(2S)-butan-2-yl]-2-nitrobenzene-1,4-diamine (PubChem CID 163875157) has the molecular formula C10H15N3O2 and a molecular weight of 209.25 g/mol. Its IUPAC name is 4-N-[(2S)-butan-2-yl]-2-nitrobenzene-1,4-diamine.

Molecular Properties

Compound Name4-N-[(2S)-butan-2-yl]-2-nitrobenzene-1,4-diamine
PubChem CID163875157
Molecular FormulaC10H15N3O2
Molecular Weight209.25 g/mol
Exact Mass209.12
IUPAC Name4-N-[(2S)-butan-2-yl]-2-nitrobenzene-1,4-diamine
SMILESCC[C@H](C)Nc1ccc(N)c([N+](=O)[O-])c1
InChIInChI=1S/C10H15N3O2/c1-3-7(2)12-8-4-5-9(11)10(6-8)13(14)15/h4-7,12H,3,11H2,1-2H3/t7-/m0/s1
InChIKeyPOGDERIGNBCRHT-ZETCQYMHSA-N
XLogP2.39
TPSA81.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.25
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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-butan-2-yl-4-nitro-3-propan-2-yloxyaniline
CID 83002356
1-N-(1-ethoxypropan-2-yl)-4-nitrobenzene-1,3-diamine
CID 106749193
1-N,1-N-dimethyl-2-N-(4-methyl-3-nitrophenyl)propane-1,2-diamine
CID 82937547
3-(3-amino-4-nitroanilino)butan-1-ol
CID 106749525
4-nitro-1-N-pent-4-yn-2-ylbenzene-1,3-diamine
CID 106749601
1-[2-amino-5-(butan-2-ylamino)phenyl]ethanone
CID 104612184
1-N-butan-2-yl-4-fluorobenzene-1,3-diamine
CID 79678033
4-bromo-N-(1-methylsulfonylpropan-2-yl)-3-nitroaniline
CID 79767381
2-nitro-4-N-phenylbenzene-1,4-diamine
CID 20831862
4-amino-N-(5-methylhexan-2-yl)-3-nitrobenzamide
CID 60715123
4-amino-N-(3-ethylpentan-2-yl)-3-nitrobenzenesulfonamide
CID 63837488
N-(1-ethylsulfonylpropan-2-yl)-3-methyl-4-nitroaniline
CID 56789851

Frequently Asked Questions

What is the IUPAC name of 4-N-[(2S)-butan-2-yl]-2-nitrobenzene-1,4-diamine?
The IUPAC name of 4-N-[(2S)-butan-2-yl]-2-nitrobenzene-1,4-diamine (CID 163875157) is 4-N-[(2S)-butan-2-yl]-2-nitrobenzene-1,4-diamine.
What is the SMILES notation for 4-N-[(2S)-butan-2-yl]-2-nitrobenzene-1,4-diamine?
The canonical SMILES for 4-N-[(2S)-butan-2-yl]-2-nitrobenzene-1,4-diamine is CC[C@H](C)Nc1ccc(N)c([N+](=O)[O-])c1.
What is the InChIKey of 4-N-[(2S)-butan-2-yl]-2-nitrobenzene-1,4-diamine?
The InChIKey is POGDERIGNBCRHT-ZETCQYMHSA-N. The full InChI is InChI=1S/C10H15N3O2/c1-3-7(2)12-8-4-5-9(11)10(6-8)13(14)15/h4-7,12H,3,11H2,1-2H3/t7-/m0/s1.
What are the key properties of 4-N-[(2S)-butan-2-yl]-2-nitrobenzene-1,4-diamine?
4-N-[(2S)-butan-2-yl]-2-nitrobenzene-1,4-diamine has a molecular weight of 209.25 g/mol, XLogP of 2.39, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[(2S)-butan-2-yl]-2-nitrobenzene-1,4-diamine is sourced from PubChem (CID 163875157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).