N-(3,4-dihydro-2H-pyran-2-ylmethyl)-2,4-dimethyl-5-nitroaniline

C14H18N2O3 — CID 104757629

IUPACN-(3,4-dihydro-2H-pyran-2-ylmethyl)-2,4-dimethyl-5-nitroaniline
SMILESCc1cc(C)c([N+](=O)[O-])cc1NCC1CCC=CO1
InChIInChI=1S/C14H18N2O3/c1-10-7-11(2)14(16(17)18)8-13(10)15-9-12-5-3-4-6-19-12/h4,6-8,12,15H,3,5,9H2,1-2H3
InChIKeyVMOWSPPDNMZVGB-UHFFFAOYSA-N
MW262.31 g/mol
LogP3.32
Rot. Bonds4

About N-(3,4-dihydro-2H-pyran-2-ylmethyl)-2,4-dimethyl-5-nitroaniline

N-(3,4-dihydro-2H-pyran-2-ylmethyl)-2,4-dimethyl-5-nitroaniline (PubChem CID 104757629) has the molecular formula C14H18N2O3 and a molecular weight of 262.31 g/mol. Its IUPAC name is N-(3,4-dihydro-2H-pyran-2-ylmethyl)-2,4-dimethyl-5-nitroaniline.

Molecular Properties

Compound NameN-(3,4-dihydro-2H-pyran-2-ylmethyl)-2,4-dimethyl-5-nitroaniline
PubChem CID104757629
Molecular FormulaC14H18N2O3
Molecular Weight262.31 g/mol
Exact Mass262.13
IUPAC NameN-(3,4-dihydro-2H-pyran-2-ylmethyl)-2,4-dimethyl-5-nitroaniline
SMILESCc1cc(C)c([N+](=O)[O-])cc1NCC1CCC=CO1
InChIInChI=1S/C14H18N2O3/c1-10-7-11(2)14(16(17)18)8-13(10)15-9-12-5-3-4-6-19-12/h4,6-8,12,15H,3,5,9H2,1-2H3
InChIKeyVMOWSPPDNMZVGB-UHFFFAOYSA-N
XLogP3.32
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 53.32
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-(3,4-dihydro-2H-pyran-2-ylmethyl)-4,5-dimethoxy-2-methylaniline
CID 62066354
N-(cyclohex-3-en-1-ylmethyl)-2,5-dimethyl-4-nitroaniline
CID 103144978
5-bromo-N-(3,4-dihydro-2H-pyran-2-ylmethyl)-2-methylaniline
CID 62066171
N-(3,4-dihydro-2H-pyran-2-ylmethyl)-4-nitroaniline
CID 62064727
2-bromo-N-(cyclohex-3-en-1-ylmethyl)-4-methyl-5-nitroaniline
CID 104815007
N-(2,2-dimethylpropyl)-2,4-dimethyl-5-nitroaniline
CID 104757477
N-(2-cyclohexylethyl)-2,4-dimethyl-5-nitroaniline
CID 104757559
1-(3,4-dihydro-2H-pyran-2-yl)-N-[(2-nitrophenyl)methyl]methanamine
CID 62065649
N-[(5-bromofuran-2-yl)methyl]-2,4-dimethyl-5-nitroaniline
CID 104757461
N-cyclooctyl-2-(2,4-dimethyl-5-nitroanilino)acetamide
CID 112768188
2-(cyclopropylamino)-N-(2,4-dimethyl-5-nitrophenyl)acetamide
CID 115572270
3-(3,4-dihydro-2H-pyran-2-ylmethylamino)-2-methylbenzenesulfonamide
CID 55030692

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dihydro-2H-pyran-2-ylmethyl)-2,4-dimethyl-5-nitroaniline?
The IUPAC name of N-(3,4-dihydro-2H-pyran-2-ylmethyl)-2,4-dimethyl-5-nitroaniline (CID 104757629) is N-(3,4-dihydro-2H-pyran-2-ylmethyl)-2,4-dimethyl-5-nitroaniline.
What is the SMILES notation for N-(3,4-dihydro-2H-pyran-2-ylmethyl)-2,4-dimethyl-5-nitroaniline?
The canonical SMILES for N-(3,4-dihydro-2H-pyran-2-ylmethyl)-2,4-dimethyl-5-nitroaniline is Cc1cc(C)c([N+](=O)[O-])cc1NCC1CCC=CO1.
What is the InChIKey of N-(3,4-dihydro-2H-pyran-2-ylmethyl)-2,4-dimethyl-5-nitroaniline?
The InChIKey is VMOWSPPDNMZVGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O3/c1-10-7-11(2)14(16(17)18)8-13(10)15-9-12-5-3-4-6-19-12/h4,6-8,12,15H,3,5,9H2,1-2H3.
What are the key properties of N-(3,4-dihydro-2H-pyran-2-ylmethyl)-2,4-dimethyl-5-nitroaniline?
N-(3,4-dihydro-2H-pyran-2-ylmethyl)-2,4-dimethyl-5-nitroaniline has a molecular weight of 262.31 g/mol, XLogP of 3.32, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dihydro-2H-pyran-2-ylmethyl)-2,4-dimethyl-5-nitroaniline is sourced from PubChem (CID 104757629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).