N,N-dimethyl-2,4-dinitro-5-phenylmethoxyaniline

C15H15N3O5 — CID 3356129

IUPACN,N-dimethyl-2,4-dinitro-5-phenylmethoxyaniline
SMILESCN(C)c1cc(OCc2ccccc2)c([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C15H15N3O5/c1-16(2)12-9-15(23-10-11-6-4-3-5-7-11)14(18(21)22)8-13(12)17(19)20/h3-9H,10H2,1-2H3
InChIKeySJJDOARZWNQBTF-UHFFFAOYSA-N
MW317.30 g/mol
LogP3.15
Rot. Bonds6

About N,N-dimethyl-2,4-dinitro-5-phenylmethoxyaniline

N,N-dimethyl-2,4-dinitro-5-phenylmethoxyaniline (PubChem CID 3356129) has the molecular formula C15H15N3O5 and a molecular weight of 317.30 g/mol. Its IUPAC name is N,N-dimethyl-2,4-dinitro-5-phenylmethoxyaniline.

Molecular Properties

Compound NameN,N-dimethyl-2,4-dinitro-5-phenylmethoxyaniline
PubChem CID3356129
Molecular FormulaC15H15N3O5
Molecular Weight317.30 g/mol
Exact Mass317.10
IUPAC NameN,N-dimethyl-2,4-dinitro-5-phenylmethoxyaniline
SMILESCN(C)c1cc(OCc2ccccc2)c([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C15H15N3O5/c1-16(2)12-9-15(23-10-11-6-4-3-5-7-11)14(18(21)22)8-13(12)17(19)20/h3-9H,10H2,1-2H3
InChIKeySJJDOARZWNQBTF-UHFFFAOYSA-N
XLogP3.15
TPSA98.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.30
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

4-bromo-2-nitro-1-phenylmethoxybenzene
CID 11278242
(3-nitro-4-phenylmethoxyphenyl)methanamine
CID 43319706
benzyl 4-(dimethylamino)-3-nitrobenzoate
CID 7257310
bis(3-nitro-4-phenylmethoxyphenyl)methanone
CID 21234669
N-methyl-N-[(4-nitro-3-phenylmethoxyphenyl)methyl]benzenesulfonamide
CID 68840966
1-fluoro-4-methyl-5-nitro-2-phenylmethoxybenzene
CID 22414647
N-[(3-nitro-4-phenylmethoxyphenyl)methyl]-1-phenylmethanamine
CID 69126091
3-nitro-4-phenylmethoxybenzenediazonium
CID 46187995
1-nitro-2-phenylmethoxy-4-(trifluoromethyl)benzene
CID 15054011
methyl 5-methoxy-2-nitro-4-phenylmethoxybenzoate
CID 22667033
5-methoxy-2-nitro-4-phenylmethoxybenzoyl chloride
CID 12506411
2-(4-nitro-3-phenylmethoxyphenyl)acetyl chloride
CID 54561819

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2,4-dinitro-5-phenylmethoxyaniline?
The IUPAC name of N,N-dimethyl-2,4-dinitro-5-phenylmethoxyaniline (CID 3356129) is N,N-dimethyl-2,4-dinitro-5-phenylmethoxyaniline.
What is the SMILES notation for N,N-dimethyl-2,4-dinitro-5-phenylmethoxyaniline?
The canonical SMILES for N,N-dimethyl-2,4-dinitro-5-phenylmethoxyaniline is CN(C)c1cc(OCc2ccccc2)c([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of N,N-dimethyl-2,4-dinitro-5-phenylmethoxyaniline?
The InChIKey is SJJDOARZWNQBTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O5/c1-16(2)12-9-15(23-10-11-6-4-3-5-7-11)14(18(21)22)8-13(12)17(19)20/h3-9H,10H2,1-2H3.
What are the key properties of N,N-dimethyl-2,4-dinitro-5-phenylmethoxyaniline?
N,N-dimethyl-2,4-dinitro-5-phenylmethoxyaniline has a molecular weight of 317.30 g/mol, XLogP of 3.15, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2,4-dinitro-5-phenylmethoxyaniline is sourced from PubChem (CID 3356129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).