2-[(4-chloro-3-nitrophenyl)methylidene]-N,3-dimethylbutan-1-amine

C13H17ClN2O2 — CID 79339950

IUPAC2-[(4-chloro-3-nitrophenyl)methylidene]-N,3-dimethylbutan-1-amine
SMILESCNCC(=Cc1ccc(Cl)c([N+](=O)[O-])c1)C(C)C
InChIInChI=1S/C13H17ClN2O2/c1-9(2)11(8-15-3)6-10-4-5-12(14)13(7-10)16(17)18/h4-7,9,15H,8H2,1-3H3
InChIKeyDFCNITJKGBQRQJ-UHFFFAOYSA-N
MW268.74 g/mol
LogP3.51
Rot. Bonds5

About 2-[(4-chloro-3-nitrophenyl)methylidene]-N,3-dimethylbutan-1-amine

2-[(4-chloro-3-nitrophenyl)methylidene]-N,3-dimethylbutan-1-amine (PubChem CID 79339950) has the molecular formula C13H17ClN2O2 and a molecular weight of 268.74 g/mol. Its IUPAC name is 2-[(4-chloro-3-nitrophenyl)methylidene]-N,3-dimethylbutan-1-amine.

Molecular Properties

Compound Name2-[(4-chloro-3-nitrophenyl)methylidene]-N,3-dimethylbutan-1-amine
PubChem CID79339950
Molecular FormulaC13H17ClN2O2
Molecular Weight268.74 g/mol
Exact Mass268.10
IUPAC Name2-[(4-chloro-3-nitrophenyl)methylidene]-N,3-dimethylbutan-1-amine
SMILESCNCC(=Cc1ccc(Cl)c([N+](=O)[O-])c1)C(C)C
InChIInChI=1S/C13H17ClN2O2/c1-9(2)11(8-15-3)6-10-4-5-12(14)13(7-10)16(17)18/h4-7,9,15H,8H2,1-3H3
InChIKeyDFCNITJKGBQRQJ-UHFFFAOYSA-N
XLogP3.51
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.74
LogP ≤ 53.51
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

(E)-4-(4-chloro-3-nitrophenyl)-3-methylbut-3-en-2-ol
CID 103091050
3-(4-chloro-3-nitrophenyl)-2-methyl-N-propylprop-2-en-1-amine
CID 79340914
2-[(4-chloro-3-nitrophenyl)methylidene]-N-propylbutan-1-amine
CID 79328759
(E)-3-(4-chloro-3-nitrophenyl)-2-methylprop-2-enoic acid
CID 67273079
3-methyl-2-[(3-nitro-4-propan-2-ylphenyl)methylidene]butan-1-amine
CID 79324034
(E)-6-(4-chloro-3-nitrophenyl)hex-5-ene-2,4-dione
CID 21416767
(E)-2-acetamido-3-(4-chloro-3-nitrophenyl)prop-2-enoate
CID 6932994
N-(4-chloro-3-nitrophenyl)-2-methyl-3-(methylamino)propanamide
CID 79195599
3-(4-chloro-3-nitrophenyl)prop-2-en-1-ol
CID 79334896
N-[4-[3-(4-chloro-3-nitrophenyl)prop-2-enoylamino]phenyl]-2-methylpropanamide
CID 3843470
1-chloro-2-nitro-4-(2-nitro-2-phenylethenyl)benzene
CID 76948503
(E)-3-(4-chloro-3-nitrophenyl)-N-pentan-3-ylprop-2-enamide
CID 24680911

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chloro-3-nitrophenyl)methylidene]-N,3-dimethylbutan-1-amine?
The IUPAC name of 2-[(4-chloro-3-nitrophenyl)methylidene]-N,3-dimethylbutan-1-amine (CID 79339950) is 2-[(4-chloro-3-nitrophenyl)methylidene]-N,3-dimethylbutan-1-amine.
What is the SMILES notation for 2-[(4-chloro-3-nitrophenyl)methylidene]-N,3-dimethylbutan-1-amine?
The canonical SMILES for 2-[(4-chloro-3-nitrophenyl)methylidene]-N,3-dimethylbutan-1-amine is CNCC(=Cc1ccc(Cl)c([N+](=O)[O-])c1)C(C)C.
What is the InChIKey of 2-[(4-chloro-3-nitrophenyl)methylidene]-N,3-dimethylbutan-1-amine?
The InChIKey is DFCNITJKGBQRQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O2/c1-9(2)11(8-15-3)6-10-4-5-12(14)13(7-10)16(17)18/h4-7,9,15H,8H2,1-3H3.
What are the key properties of 2-[(4-chloro-3-nitrophenyl)methylidene]-N,3-dimethylbutan-1-amine?
2-[(4-chloro-3-nitrophenyl)methylidene]-N,3-dimethylbutan-1-amine has a molecular weight of 268.74 g/mol, XLogP of 3.51, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chloro-3-nitrophenyl)methylidene]-N,3-dimethylbutan-1-amine is sourced from PubChem (CID 79339950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).