3,4-dichloro-N-[(2-methoxy-5-nitrophenyl)methyl]aniline

C14H12Cl2N2O3 — CID 43212554

IUPAC3,4-dichloro-N-[(2-methoxy-5-nitrophenyl)methyl]aniline
SMILESCOc1ccc([N+](=O)[O-])cc1CNc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C14H12Cl2N2O3/c1-21-14-5-3-11(18(19)20)6-9(14)8-17-10-2-4-12(15)13(16)7-10/h2-7,17H,8H2,1H3
InChIKeyVCCZVCOXGKTRMT-UHFFFAOYSA-N
MW327.17 g/mol
LogP4.52
Rot. Bonds5

About 3,4-dichloro-N-[(2-methoxy-5-nitrophenyl)methyl]aniline

3,4-dichloro-N-[(2-methoxy-5-nitrophenyl)methyl]aniline (PubChem CID 43212554) has the molecular formula C14H12Cl2N2O3 and a molecular weight of 327.17 g/mol. Its IUPAC name is 3,4-dichloro-N-[(2-methoxy-5-nitrophenyl)methyl]aniline.

Molecular Properties

Compound Name3,4-dichloro-N-[(2-methoxy-5-nitrophenyl)methyl]aniline
PubChem CID43212554
Molecular FormulaC14H12Cl2N2O3
Molecular Weight327.17 g/mol
Exact Mass326.02
IUPAC Name3,4-dichloro-N-[(2-methoxy-5-nitrophenyl)methyl]aniline
SMILESCOc1ccc([N+](=O)[O-])cc1CNc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C14H12Cl2N2O3/c1-21-14-5-3-11(18(19)20)6-9(14)8-17-10-2-4-12(15)13(16)7-10/h2-7,17H,8H2,1H3
InChIKeyVCCZVCOXGKTRMT-UHFFFAOYSA-N
XLogP4.52
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.17
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

N-[(2-bromo-4-nitrophenyl)methyl]-3-chloro-4-methoxyaniline
CID 60791546
N-[(2-methoxy-5-nitrophenyl)methyl]-3,5-dimethylaniline
CID 43212565
3-chloro-N-[(5-chloro-2-methoxyphenyl)methyl]-4-nitroaniline
CID 82862816
N-[(2-methoxy-5-nitrophenyl)methyl]-4-propylaniline
CID 112798558
3-chloro-N-[(2-methoxy-5-methylphenyl)methyl]-4-nitroaniline
CID 82865332
N-methoxy-1-(2-methoxy-5-nitrophenyl)methanamine
CID 60702867
5-chloro-2-fluoro-N-[(2-methoxy-5-nitrophenyl)methyl]aniline
CID 43385720
4-chloro-N-[(2-methoxyphenyl)methyl]-3-nitroaniline
CID 43425474
2-chloro-N-[(2-methoxyphenyl)methyl]-5-nitroaniline
CID 43718821
N-[(5-bromo-2-methoxyphenyl)methyl]-2-chloro-4-nitroaniline
CID 43686199
2-chloro-N-[(2-methoxyphenyl)methyl]-4-nitroaniline
CID 3488251
4-chloro-3-methoxy-N-[(2-methyl-3-nitrophenyl)methyl]aniline
CID 107266038

Frequently Asked Questions

What is the IUPAC name of 3,4-dichloro-N-[(2-methoxy-5-nitrophenyl)methyl]aniline?
The IUPAC name of 3,4-dichloro-N-[(2-methoxy-5-nitrophenyl)methyl]aniline (CID 43212554) is 3,4-dichloro-N-[(2-methoxy-5-nitrophenyl)methyl]aniline.
What is the SMILES notation for 3,4-dichloro-N-[(2-methoxy-5-nitrophenyl)methyl]aniline?
The canonical SMILES for 3,4-dichloro-N-[(2-methoxy-5-nitrophenyl)methyl]aniline is COc1ccc([N+](=O)[O-])cc1CNc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 3,4-dichloro-N-[(2-methoxy-5-nitrophenyl)methyl]aniline?
The InChIKey is VCCZVCOXGKTRMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12Cl2N2O3/c1-21-14-5-3-11(18(19)20)6-9(14)8-17-10-2-4-12(15)13(16)7-10/h2-7,17H,8H2,1H3.
What are the key properties of 3,4-dichloro-N-[(2-methoxy-5-nitrophenyl)methyl]aniline?
3,4-dichloro-N-[(2-methoxy-5-nitrophenyl)methyl]aniline has a molecular weight of 327.17 g/mol, XLogP of 4.52, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dichloro-N-[(2-methoxy-5-nitrophenyl)methyl]aniline is sourced from PubChem (CID 43212554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).