N-(4-chlorophenyl)-4-(methoxymethoxy)-N-methyl-3-nitroaniline

C15H15ClN2O4 — CID 142715893

IUPACN-(4-chlorophenyl)-4-(methoxymethoxy)-N-methyl-3-nitroaniline
SMILESCOCOc1ccc(N(C)c2ccc(Cl)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C15H15ClN2O4/c1-17(12-5-3-11(16)4-6-12)13-7-8-15(22-10-21-2)14(9-13)18(19)20/h3-9H,10H2,1-2H3
InChIKeyOAEQJNFSPLNTFF-UHFFFAOYSA-N
MW322.75 g/mol
LogP4.00
Rot. Bonds6

About N-(4-chlorophenyl)-4-(methoxymethoxy)-N-methyl-3-nitroaniline

N-(4-chlorophenyl)-4-(methoxymethoxy)-N-methyl-3-nitroaniline (PubChem CID 142715893) has the molecular formula C15H15ClN2O4 and a molecular weight of 322.75 g/mol. Its IUPAC name is N-(4-chlorophenyl)-4-(methoxymethoxy)-N-methyl-3-nitroaniline.

Molecular Properties

Compound NameN-(4-chlorophenyl)-4-(methoxymethoxy)-N-methyl-3-nitroaniline
PubChem CID142715893
Molecular FormulaC15H15ClN2O4
Molecular Weight322.75 g/mol
Exact Mass322.07
IUPAC NameN-(4-chlorophenyl)-4-(methoxymethoxy)-N-methyl-3-nitroaniline
SMILESCOCOc1ccc(N(C)c2ccc(Cl)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C15H15ClN2O4/c1-17(12-5-3-11(16)4-6-12)13-7-8-15(22-10-21-2)14(9-13)18(19)20/h3-9H,10H2,1-2H3
InChIKeyOAEQJNFSPLNTFF-UHFFFAOYSA-N
XLogP4.00
TPSA64.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.75
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', '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-chloro-N-(4-chlorophenyl)-N-methyl-2-nitroaniline
CID 67905475
4-chloro-1-(2-methylprop-2-enoxy)-2-nitrobenzene
CID 46850457
N-[[4-(methoxymethoxy)-3-nitrophenyl]methyl]propan-1-amine
CID 65365601
4-chloro-1-[2-(4-methoxyphenoxy)ethoxy]-2-nitrobenzene
CID 7714405
methyl (E)-3-[4-(methoxymethoxy)-3-nitrophenyl]prop-2-enoate
CID 19801836
4-chloro-2-nitro-1-pent-4-ynoxybenzene
CID 115870869
(2R)-1-(4-chloro-2-nitrophenoxy)propan-2-ol
CID 106933009
1,3-bis(methoxymethoxy)-5-[(E)-2-[4-(methoxymethoxy)-3-nitrophenyl]ethenyl]-2-(3-methylbut-2-enyl)benzene
CID 68976724
3-(4-chloro-2-nitrophenoxy)propan-1-ol
CID 43509924
2-(4-chloro-2-nitrophenoxy)acetic acid
CID 715650
4-(bromomethyl)-1-[(4-chlorophenyl)methoxy]-2-nitrobenzene
CID 43141653
4-chloro-1-(4-chloro-2-nitrophenoxy)-2-nitrobenzene
CID 57272170

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-4-(methoxymethoxy)-N-methyl-3-nitroaniline?
The IUPAC name of N-(4-chlorophenyl)-4-(methoxymethoxy)-N-methyl-3-nitroaniline (CID 142715893) is N-(4-chlorophenyl)-4-(methoxymethoxy)-N-methyl-3-nitroaniline.
What is the SMILES notation for N-(4-chlorophenyl)-4-(methoxymethoxy)-N-methyl-3-nitroaniline?
The canonical SMILES for N-(4-chlorophenyl)-4-(methoxymethoxy)-N-methyl-3-nitroaniline is COCOc1ccc(N(C)c2ccc(Cl)cc2)cc1[N+](=O)[O-].
What is the InChIKey of N-(4-chlorophenyl)-4-(methoxymethoxy)-N-methyl-3-nitroaniline?
The InChIKey is OAEQJNFSPLNTFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN2O4/c1-17(12-5-3-11(16)4-6-12)13-7-8-15(22-10-21-2)14(9-13)18(19)20/h3-9H,10H2,1-2H3.
What are the key properties of N-(4-chlorophenyl)-4-(methoxymethoxy)-N-methyl-3-nitroaniline?
N-(4-chlorophenyl)-4-(methoxymethoxy)-N-methyl-3-nitroaniline has a molecular weight of 322.75 g/mol, XLogP of 4.00, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-4-(methoxymethoxy)-N-methyl-3-nitroaniline is sourced from PubChem (CID 142715893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).