N-methyl-1-[5-nitro-2-(oxan-4-yloxy)phenyl]methanamine

C13H18N2O4 — CID 63937221

IUPACN-methyl-1-[5-nitro-2-(oxan-4-yloxy)phenyl]methanamine
SMILESCNCc1cc([N+](=O)[O-])ccc1OC1CCOCC1
InChIInChI=1S/C13H18N2O4/c1-14-9-10-8-11(15(16)17)2-3-13(10)19-12-4-6-18-7-5-12/h2-3,8,12,14H,4-7,9H2,1H3
InChIKeyBAZWKBWNIKIJHC-UHFFFAOYSA-N
MW266.30 g/mol
LogP1.87
Rot. Bonds5

About N-methyl-1-[5-nitro-2-(oxan-4-yloxy)phenyl]methanamine

N-methyl-1-[5-nitro-2-(oxan-4-yloxy)phenyl]methanamine (PubChem CID 63937221) has the molecular formula C13H18N2O4 and a molecular weight of 266.30 g/mol. Its IUPAC name is N-methyl-1-[5-nitro-2-(oxan-4-yloxy)phenyl]methanamine.

Molecular Properties

Compound NameN-methyl-1-[5-nitro-2-(oxan-4-yloxy)phenyl]methanamine
PubChem CID63937221
Molecular FormulaC13H18N2O4
Molecular Weight266.30 g/mol
Exact Mass266.13
IUPAC NameN-methyl-1-[5-nitro-2-(oxan-4-yloxy)phenyl]methanamine
SMILESCNCc1cc([N+](=O)[O-])ccc1OC1CCOCC1
InChIInChI=1S/C13H18N2O4/c1-14-9-10-8-11(15(16)17)2-3-13(10)19-12-4-6-18-7-5-12/h2-3,8,12,14H,4-7,9H2,1H3
InChIKeyBAZWKBWNIKIJHC-UHFFFAOYSA-N
XLogP1.87
TPSA73.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

1-(2-cyclohexyloxy-5-nitrophenyl)-N-methylmethanamine
CID 43472649
2-methyl-N-[[5-nitro-2-(oxolan-3-yloxy)phenyl]methyl]propan-1-amine
CID 63557350
4-(2-chloro-4-nitrophenoxy)oxane
CID 177179257
N-[(2-cyclopentyloxy-5-nitrophenyl)methyl]ethanamine
CID 43472722
5-nitro-2-(oxan-4-yloxy)benzenesulfonamide
CID 63937462
(1S)-1-[5-nitro-2-(oxan-4-yloxy)phenyl]ethanol
CID 104890357
[2-(4-methylcyclohexyl)oxy-5-nitrophenyl]methanamine
CID 64750029
[2-(bromomethyl)-4-nitrophenoxy]cycloheptane
CID 82928848
4-(4-nitrophenoxy)oxane
CID 118705229
4-nitro-2-(oxan-4-yloxymethyl)aniline
CID 55044799
2-cyclopropyloxy-1-ethyl-4-nitrobenzene
CID 59026367
1-[5-nitro-2-(oxolan-3-yloxy)phenyl]ethanone
CID 63556464

Frequently Asked Questions

What is the IUPAC name of N-methyl-1-[5-nitro-2-(oxan-4-yloxy)phenyl]methanamine?
The IUPAC name of N-methyl-1-[5-nitro-2-(oxan-4-yloxy)phenyl]methanamine (CID 63937221) is N-methyl-1-[5-nitro-2-(oxan-4-yloxy)phenyl]methanamine.
What is the SMILES notation for N-methyl-1-[5-nitro-2-(oxan-4-yloxy)phenyl]methanamine?
The canonical SMILES for N-methyl-1-[5-nitro-2-(oxan-4-yloxy)phenyl]methanamine is CNCc1cc([N+](=O)[O-])ccc1OC1CCOCC1.
What is the InChIKey of N-methyl-1-[5-nitro-2-(oxan-4-yloxy)phenyl]methanamine?
The InChIKey is BAZWKBWNIKIJHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4/c1-14-9-10-8-11(15(16)17)2-3-13(10)19-12-4-6-18-7-5-12/h2-3,8,12,14H,4-7,9H2,1H3.
What are the key properties of N-methyl-1-[5-nitro-2-(oxan-4-yloxy)phenyl]methanamine?
N-methyl-1-[5-nitro-2-(oxan-4-yloxy)phenyl]methanamine has a molecular weight of 266.30 g/mol, XLogP of 1.87, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-[5-nitro-2-(oxan-4-yloxy)phenyl]methanamine is sourced from PubChem (CID 63937221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).