4-chloro-N-(3-methylpentan-2-yl)-3-nitroaniline

C12H17ClN2O2 — CID 43719386

IUPAC4-chloro-N-(3-methylpentan-2-yl)-3-nitroaniline
SMILESCCC(C)C(C)Nc1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C12H17ClN2O2/c1-4-8(2)9(3)14-10-5-6-11(13)12(7-10)15(16)17/h5-9,14H,4H2,1-3H3
InChIKeyBUCSRLJYBYCLPT-UHFFFAOYSA-N
MW256.73 g/mol
LogP4.09
Rot. Bonds5

About 4-chloro-N-(3-methylpentan-2-yl)-3-nitroaniline

4-chloro-N-(3-methylpentan-2-yl)-3-nitroaniline (PubChem CID 43719386) has the molecular formula C12H17ClN2O2 and a molecular weight of 256.73 g/mol. Its IUPAC name is 4-chloro-N-(3-methylpentan-2-yl)-3-nitroaniline.

Molecular Properties

Compound Name4-chloro-N-(3-methylpentan-2-yl)-3-nitroaniline
PubChem CID43719386
Molecular FormulaC12H17ClN2O2
Molecular Weight256.73 g/mol
Exact Mass256.10
IUPAC Name4-chloro-N-(3-methylpentan-2-yl)-3-nitroaniline
SMILESCCC(C)C(C)Nc1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C12H17ClN2O2/c1-4-8(2)9(3)14-10-5-6-11(13)12(7-10)15(16)17/h5-9,14H,4H2,1-3H3
InChIKeyBUCSRLJYBYCLPT-UHFFFAOYSA-N
XLogP4.09
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.73
LogP ≤ 54.09
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

4-bromo-N-(3-methylpentan-2-yl)-3-nitroaniline
CID 79767520
4-chloro-N-(1-cyclopropylpropyl)-3-nitroaniline
CID 64917775
4-chloro-3-nitro-N-(1-phenylpropyl)aniline
CID 43719522
2-(4-chloro-3-nitroanilino)propanoic acid
CID 66174319
4-chloro-3-nitro-N-(1-thiophen-2-ylpropyl)aniline
CID 43719388
methyl 2-chloro-5-(3-methylpentan-2-ylamino)benzoate
CID 43672639
4-chloro-N-(2,4-dimethylpentyl)-3-nitroaniline
CID 114200576
N-(4-chloro-3-nitrophenyl)propane-2-sulfonamide
CID 62999282
4-chloro-N-[1-(2-chloro-4-fluorophenyl)ethyl]-3-nitroaniline
CID 43785747
N-[1-(4-bromo-2-chlorophenyl)ethyl]-4-chloro-3-nitroaniline
CID 82774955
methyl 2-(4-chloro-3-nitroanilino)-2-oxoacetate
CID 103601678
2-chloro-4-(3-methylpentan-2-ylamino)benzoic acid
CID 62945460

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(3-methylpentan-2-yl)-3-nitroaniline?
The IUPAC name of 4-chloro-N-(3-methylpentan-2-yl)-3-nitroaniline (CID 43719386) is 4-chloro-N-(3-methylpentan-2-yl)-3-nitroaniline.
What is the SMILES notation for 4-chloro-N-(3-methylpentan-2-yl)-3-nitroaniline?
The canonical SMILES for 4-chloro-N-(3-methylpentan-2-yl)-3-nitroaniline is CCC(C)C(C)Nc1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of 4-chloro-N-(3-methylpentan-2-yl)-3-nitroaniline?
The InChIKey is BUCSRLJYBYCLPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN2O2/c1-4-8(2)9(3)14-10-5-6-11(13)12(7-10)15(16)17/h5-9,14H,4H2,1-3H3.
What are the key properties of 4-chloro-N-(3-methylpentan-2-yl)-3-nitroaniline?
4-chloro-N-(3-methylpentan-2-yl)-3-nitroaniline has a molecular weight of 256.73 g/mol, XLogP of 4.09, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(3-methylpentan-2-yl)-3-nitroaniline is sourced from PubChem (CID 43719386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).