N-[(5-chloro-2-nitrophenyl)methyl]-3,4-dimethylaniline

C15H15ClN2O2 — CID 78998883

IUPACN-[(5-chloro-2-nitrophenyl)methyl]-3,4-dimethylaniline
SMILESCc1ccc(NCc2cc(Cl)ccc2[N+](=O)[O-])cc1C
InChIInChI=1S/C15H15ClN2O2/c1-10-3-5-14(7-11(10)2)17-9-12-8-13(16)4-6-15(12)18(19)20/h3-8,17H,9H2,1-2H3
InChIKeySSQMBZHFBTWMIG-UHFFFAOYSA-N
MW290.75 g/mol
LogP4.48
Rot. Bonds4

About N-[(5-chloro-2-nitrophenyl)methyl]-3,4-dimethylaniline

N-[(5-chloro-2-nitrophenyl)methyl]-3,4-dimethylaniline (PubChem CID 78998883) has the molecular formula C15H15ClN2O2 and a molecular weight of 290.75 g/mol. Its IUPAC name is N-[(5-chloro-2-nitrophenyl)methyl]-3,4-dimethylaniline.

Molecular Properties

Compound NameN-[(5-chloro-2-nitrophenyl)methyl]-3,4-dimethylaniline
PubChem CID78998883
Molecular FormulaC15H15ClN2O2
Molecular Weight290.75 g/mol
Exact Mass290.08
IUPAC NameN-[(5-chloro-2-nitrophenyl)methyl]-3,4-dimethylaniline
SMILESCc1ccc(NCc2cc(Cl)ccc2[N+](=O)[O-])cc1C
InChIInChI=1S/C15H15ClN2O2/c1-10-3-5-14(7-11(10)2)17-9-12-8-13(16)4-6-15(12)18(19)20/h3-8,17H,9H2,1-2H3
InChIKeySSQMBZHFBTWMIG-UHFFFAOYSA-N
XLogP4.48
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.75
LogP ≤ 54.48
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

3-fluoro-N-[(5-fluoro-2-nitrophenyl)methyl]-4-methylaniline
CID 43443574
5-chloro-N-(3,4-dimethylphenyl)-2-nitrobenzenesulfonamide
CID 7574218
3-chloro-N-[(5-chloro-2-methoxyphenyl)methyl]-4-nitroaniline
CID 82862816
N-[(2-bromo-5-chlorophenyl)methyl]-3,4-dimethylaniline
CID 66161237
N-[(5-chloro-2-nitrophenyl)methyl]-3-(methoxymethyl)aniline
CID 78998699
3,4-difluoro-N-[(5-fluoro-2-nitrophenyl)methyl]aniline
CID 43443548
N-[(2-chloro-6-nitrophenyl)methyl]-3,4-dimethylaniline
CID 63746799
N-[(5-chloro-2-nitrophenyl)methyl]-1-(2-methylphenyl)methanamine
CID 78998966
4-chloro-N-[(4-chloro-2-nitrophenyl)methyl]aniline
CID 62101079
N-[(5-chloro-2-nitrophenyl)methyl]-2,2-dimethylpropan-1-amine
CID 78998749
5-[(5-bromo-2-nitrophenyl)methylamino]-2-methylphenol
CID 107700878
N-[(5-chloro-2-nitrophenyl)methyl]-2-(2-methylphenyl)ethanamine
CID 78999083

Frequently Asked Questions

What is the IUPAC name of N-[(5-chloro-2-nitrophenyl)methyl]-3,4-dimethylaniline?
The IUPAC name of N-[(5-chloro-2-nitrophenyl)methyl]-3,4-dimethylaniline (CID 78998883) is N-[(5-chloro-2-nitrophenyl)methyl]-3,4-dimethylaniline.
What is the SMILES notation for N-[(5-chloro-2-nitrophenyl)methyl]-3,4-dimethylaniline?
The canonical SMILES for N-[(5-chloro-2-nitrophenyl)methyl]-3,4-dimethylaniline is Cc1ccc(NCc2cc(Cl)ccc2[N+](=O)[O-])cc1C.
What is the InChIKey of N-[(5-chloro-2-nitrophenyl)methyl]-3,4-dimethylaniline?
The InChIKey is SSQMBZHFBTWMIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN2O2/c1-10-3-5-14(7-11(10)2)17-9-12-8-13(16)4-6-15(12)18(19)20/h3-8,17H,9H2,1-2H3.
What are the key properties of N-[(5-chloro-2-nitrophenyl)methyl]-3,4-dimethylaniline?
N-[(5-chloro-2-nitrophenyl)methyl]-3,4-dimethylaniline has a molecular weight of 290.75 g/mol, XLogP of 4.48, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chloro-2-nitrophenyl)methyl]-3,4-dimethylaniline is sourced from PubChem (CID 78998883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).