4-[(4-chloro-2-nitrophenyl)methylamino]butanal

C11H13ClN2O3 — CID 173091645

IUPAC4-[(4-chloro-2-nitrophenyl)methylamino]butanal
SMILESO=CCCCNCc1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C11H13ClN2O3/c12-10-4-3-9(11(7-10)14(16)17)8-13-5-1-2-6-15/h3-4,6-7,13H,1-2,5,8H2
InChIKeyADWQFEXLXPIPIV-UHFFFAOYSA-N
MW256.69 g/mol
LogP2.32
Rot. Bonds7

About 4-[(4-chloro-2-nitrophenyl)methylamino]butanal

4-[(4-chloro-2-nitrophenyl)methylamino]butanal (PubChem CID 173091645) has the molecular formula C11H13ClN2O3 and a molecular weight of 256.69 g/mol. Its IUPAC name is 4-[(4-chloro-2-nitrophenyl)methylamino]butanal.

Molecular Properties

Compound Name4-[(4-chloro-2-nitrophenyl)methylamino]butanal
PubChem CID173091645
Molecular FormulaC11H13ClN2O3
Molecular Weight256.69 g/mol
Exact Mass256.06
IUPAC Name4-[(4-chloro-2-nitrophenyl)methylamino]butanal
SMILESO=CCCCNCc1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C11H13ClN2O3/c12-10-4-3-9(11(7-10)14(16)17)8-13-5-1-2-6-15/h3-4,6-7,13H,1-2,5,8H2
InChIKeyADWQFEXLXPIPIV-UHFFFAOYSA-N
XLogP2.32
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.69
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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

4-[(4-chloro-2-nitrophenyl)methylamino]butanoic acid
CID 62101444
N-[(4-chloro-2-nitrophenyl)methyl]-5,5,5-trifluoropentan-1-amine
CID 115518638
5-[(4-chloro-2-nitrophenyl)methylamino]-2-methylpentan-1-ol
CID 106160258
N-[(4-chloro-2-nitrophenyl)methyl]-N',N'-diethylpropane-1,3-diamine
CID 62101903
N-[(4-chloro-2-nitrophenyl)methyl]-3-ethoxypropan-1-amine
CID 62101742
N-[(4-chloro-2-nitrophenyl)methyl]-7-methyloctan-1-amine
CID 107815056
N-[(4-chloro-2-nitrophenyl)methyl]-2-(4-fluorophenyl)ethanamine
CID 62101565
N-[(4-chloro-2-nitrophenyl)methyl]-2-propan-2-yloxyethanamine
CID 104760058
N-[(4-chloro-2-nitrophenyl)methyl]-3-methyl-2-propan-2-ylbutan-1-amine
CID 102905224
N-[(4-chloro-2-nitrophenyl)methyl]-1-pyridin-4-ylmethanamine
CID 55036935
4-chloro-N-[(4-chloro-2-nitrophenyl)methyl]aniline
CID 62101079
N-[(4-chloro-2-nitrophenyl)methyl]-2,2-dimethylbutan-1-amine
CID 103461195

Frequently Asked Questions

What is the IUPAC name of 4-[(4-chloro-2-nitrophenyl)methylamino]butanal?
The IUPAC name of 4-[(4-chloro-2-nitrophenyl)methylamino]butanal (CID 173091645) is 4-[(4-chloro-2-nitrophenyl)methylamino]butanal.
What is the SMILES notation for 4-[(4-chloro-2-nitrophenyl)methylamino]butanal?
The canonical SMILES for 4-[(4-chloro-2-nitrophenyl)methylamino]butanal is O=CCCCNCc1ccc(Cl)cc1[N+](=O)[O-].
What is the InChIKey of 4-[(4-chloro-2-nitrophenyl)methylamino]butanal?
The InChIKey is ADWQFEXLXPIPIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN2O3/c12-10-4-3-9(11(7-10)14(16)17)8-13-5-1-2-6-15/h3-4,6-7,13H,1-2,5,8H2.
What are the key properties of 4-[(4-chloro-2-nitrophenyl)methylamino]butanal?
4-[(4-chloro-2-nitrophenyl)methylamino]butanal has a molecular weight of 256.69 g/mol, XLogP of 2.32, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chloro-2-nitrophenyl)methylamino]butanal is sourced from PubChem (CID 173091645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).