N-[(2-chloro-5-nitrophenyl)methyl]-4-methoxy-2-methylaniline

C15H15ClN2O3 — CID 62868027

IUPACN-[(2-chloro-5-nitrophenyl)methyl]-4-methoxy-2-methylaniline
SMILESCOc1ccc(NCc2cc([N+](=O)[O-])ccc2Cl)c(C)c1
InChIInChI=1S/C15H15ClN2O3/c1-10-7-13(21-2)4-6-15(10)17-9-11-8-12(18(19)20)3-5-14(11)16/h3-8,17H,9H2,1-2H3
InChIKeyMNNULBUJDTUILK-UHFFFAOYSA-N
MW306.75 g/mol
LogP4.18
Rot. Bonds5

About N-[(2-chloro-5-nitrophenyl)methyl]-4-methoxy-2-methylaniline

N-[(2-chloro-5-nitrophenyl)methyl]-4-methoxy-2-methylaniline (PubChem CID 62868027) has the molecular formula C15H15ClN2O3 and a molecular weight of 306.75 g/mol. Its IUPAC name is N-[(2-chloro-5-nitrophenyl)methyl]-4-methoxy-2-methylaniline.

Molecular Properties

Compound NameN-[(2-chloro-5-nitrophenyl)methyl]-4-methoxy-2-methylaniline
PubChem CID62868027
Molecular FormulaC15H15ClN2O3
Molecular Weight306.75 g/mol
Exact Mass306.08
IUPAC NameN-[(2-chloro-5-nitrophenyl)methyl]-4-methoxy-2-methylaniline
SMILESCOc1ccc(NCc2cc([N+](=O)[O-])ccc2Cl)c(C)c1
InChIInChI=1S/C15H15ClN2O3/c1-10-7-13(21-2)4-6-15(10)17-9-11-8-12(18(19)20)3-5-14(11)16/h3-8,17H,9H2,1-2H3
InChIKeyMNNULBUJDTUILK-UHFFFAOYSA-N
XLogP4.18
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.75
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[(2-chloro-5-nitrophenyl)methyl]-4-methoxy-2-methylaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(4-chloro-3-nitrophenyl)methyl]-4-methoxy-2-methylaniline
CID 81296433
4-methoxy-2-methyl-N-[(2-methyl-3-nitrophenyl)methyl]aniline
CID 62872795
3-chloro-N-[(2-chloro-5-nitrophenyl)methyl]-2-methylaniline
CID 43462231
5-methoxy-2-[(2-methyl-5-nitroanilino)methyl]phenol
CID 61261387
4-fluoro-N-[(2-methoxy-5-nitrophenyl)methyl]-2-methylaniline
CID 43212586
N-[(2-chloro-5-nitrophenyl)methyl]-2-ethylaniline
CID 43462286
1-chloro-2-[(4-methoxyphenyl)methyl]-4-nitrobenzene;methane
CID 159735063
2,4-dibromo-N-[(2-chloro-5-nitrophenyl)methyl]aniline
CID 43683133
1-N-(4-methoxy-2-methylphenyl)-4-nitrobenzene-1,2-diamine
CID 62867874
3-chloro-4-[(2-chloro-5-nitrophenyl)methylamino]benzonitrile
CID 107807161
2-chloro-N-[(2-methoxyphenyl)methyl]-4-nitroaniline
CID 3488251
2-chloro-N-[(2-methoxyphenyl)methyl]-5-nitroaniline
CID 43718821

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-5-nitrophenyl)methyl]-4-methoxy-2-methylaniline?
The IUPAC name of N-[(2-chloro-5-nitrophenyl)methyl]-4-methoxy-2-methylaniline (CID 62868027) is N-[(2-chloro-5-nitrophenyl)methyl]-4-methoxy-2-methylaniline.
What is the SMILES notation for N-[(2-chloro-5-nitrophenyl)methyl]-4-methoxy-2-methylaniline?
The canonical SMILES for N-[(2-chloro-5-nitrophenyl)methyl]-4-methoxy-2-methylaniline is COc1ccc(NCc2cc([N+](=O)[O-])ccc2Cl)c(C)c1.
What is the InChIKey of N-[(2-chloro-5-nitrophenyl)methyl]-4-methoxy-2-methylaniline?
The InChIKey is MNNULBUJDTUILK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN2O3/c1-10-7-13(21-2)4-6-15(10)17-9-11-8-12(18(19)20)3-5-14(11)16/h3-8,17H,9H2,1-2H3.
What are the key properties of N-[(2-chloro-5-nitrophenyl)methyl]-4-methoxy-2-methylaniline?
N-[(2-chloro-5-nitrophenyl)methyl]-4-methoxy-2-methylaniline has a molecular weight of 306.75 g/mol, XLogP of 4.18, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-5-nitrophenyl)methyl]-4-methoxy-2-methylaniline is sourced from PubChem (CID 62868027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).