2-chloro-5-nitro-N-(2,3,3-trimethylbutyl)aniline

C13H19ClN2O2 — CID 114270475

IUPAC2-chloro-5-nitro-N-(2,3,3-trimethylbutyl)aniline
SMILESCC(CNc1cc([N+](=O)[O-])ccc1Cl)C(C)(C)C
InChIInChI=1S/C13H19ClN2O2/c1-9(13(2,3)4)8-15-12-7-10(16(17)18)5-6-11(12)14/h5-7,9,15H,8H2,1-4H3
InChIKeyZQOSAWPJMPTPQF-UHFFFAOYSA-N
MW270.76 g/mol
LogP4.34
Rot. Bonds4

About 2-chloro-5-nitro-N-(2,3,3-trimethylbutyl)aniline

2-chloro-5-nitro-N-(2,3,3-trimethylbutyl)aniline (PubChem CID 114270475) has the molecular formula C13H19ClN2O2 and a molecular weight of 270.76 g/mol. Its IUPAC name is 2-chloro-5-nitro-N-(2,3,3-trimethylbutyl)aniline.

Molecular Properties

Compound Name2-chloro-5-nitro-N-(2,3,3-trimethylbutyl)aniline
PubChem CID114270475
Molecular FormulaC13H19ClN2O2
Molecular Weight270.76 g/mol
Exact Mass270.11
IUPAC Name2-chloro-5-nitro-N-(2,3,3-trimethylbutyl)aniline
SMILESCC(CNc1cc([N+](=O)[O-])ccc1Cl)C(C)(C)C
InChIInChI=1S/C13H19ClN2O2/c1-9(13(2,3)4)8-15-12-7-10(16(17)18)5-6-11(12)14/h5-7,9,15H,8H2,1-4H3
InChIKeyZQOSAWPJMPTPQF-UHFFFAOYSA-N
XLogP4.34
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.76
LogP ≤ 54.34
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

2-chloro-5-nitro-N-(2-phenylpropyl)aniline
CID 43718780
4-nitro-2-(2,3,3-trimethylbutylamino)benzoic acid
CID 83144511
2-chloro-N-ethyl-5-nitroaniline
CID 43718971
N-[(4-bromophenyl)methyl]-2-chloro-5-nitroaniline
CID 43718810
2-chloro-N-[(4-ethylphenyl)methyl]-5-nitroaniline
CID 43718825
2-chloro-N-[(4-chlorophenyl)methyl]-5-nitroaniline
CID 43718811
2-chloro-N-[(2-ethylphenyl)methyl]-5-nitroaniline
CID 63444733
(2R)-3-(2-chloro-4-nitroanilino)-2-methylpropanenitrile
CID 95785203
2-chloro-N-[(2-chlorophenyl)methyl]-5-nitroaniline
CID 43718808
2-chloro-N-(4-methylsulfanylbutyl)-5-nitroaniline
CID 103087579
2-chloro-N-[(3,4-dimethylphenyl)methyl]-5-nitroaniline
CID 43785643
6-nitro-N-(2,3,3-trimethylbutyl)-1H-benzimidazol-2-amine
CID 83144546

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-nitro-N-(2,3,3-trimethylbutyl)aniline?
The IUPAC name of 2-chloro-5-nitro-N-(2,3,3-trimethylbutyl)aniline (CID 114270475) is 2-chloro-5-nitro-N-(2,3,3-trimethylbutyl)aniline.
What is the SMILES notation for 2-chloro-5-nitro-N-(2,3,3-trimethylbutyl)aniline?
The canonical SMILES for 2-chloro-5-nitro-N-(2,3,3-trimethylbutyl)aniline is CC(CNc1cc([N+](=O)[O-])ccc1Cl)C(C)(C)C.
What is the InChIKey of 2-chloro-5-nitro-N-(2,3,3-trimethylbutyl)aniline?
The InChIKey is ZQOSAWPJMPTPQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClN2O2/c1-9(13(2,3)4)8-15-12-7-10(16(17)18)5-6-11(12)14/h5-7,9,15H,8H2,1-4H3.
What are the key properties of 2-chloro-5-nitro-N-(2,3,3-trimethylbutyl)aniline?
2-chloro-5-nitro-N-(2,3,3-trimethylbutyl)aniline has a molecular weight of 270.76 g/mol, XLogP of 4.34, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-nitro-N-(2,3,3-trimethylbutyl)aniline is sourced from PubChem (CID 114270475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).