N-[(4-methoxy-2-nitro-5-propoxyphenyl)methyl]ethanamine

C13H20N2O4 — CID 112720449

IUPACN-[(4-methoxy-2-nitro-5-propoxyphenyl)methyl]ethanamine
SMILESCCCOc1cc(CNCC)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C13H20N2O4/c1-4-6-19-13-7-10(9-14-5-2)11(15(16)17)8-12(13)18-3/h7-8,14H,4-6,9H2,1-3H3
InChIKeyBWESNKTXNONTQX-UHFFFAOYSA-N
MW268.31 g/mol
LogP2.50
Rot. Bonds8

About N-[(4-methoxy-2-nitro-5-propoxyphenyl)methyl]ethanamine

N-[(4-methoxy-2-nitro-5-propoxyphenyl)methyl]ethanamine (PubChem CID 112720449) has the molecular formula C13H20N2O4 and a molecular weight of 268.31 g/mol. Its IUPAC name is N-[(4-methoxy-2-nitro-5-propoxyphenyl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(4-methoxy-2-nitro-5-propoxyphenyl)methyl]ethanamine
PubChem CID112720449
Molecular FormulaC13H20N2O4
Molecular Weight268.31 g/mol
Exact Mass268.14
IUPAC NameN-[(4-methoxy-2-nitro-5-propoxyphenyl)methyl]ethanamine
SMILESCCCOc1cc(CNCC)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C13H20N2O4/c1-4-6-19-13-7-10(9-14-5-2)11(15(16)17)8-12(13)18-3/h7-8,14H,4-6,9H2,1-3H3
InChIKeyBWESNKTXNONTQX-UHFFFAOYSA-N
XLogP2.50
TPSA73.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 52.50
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

4-[(5-methoxy-2-nitro-4-propoxyphenyl)methoxy]butane-1-thiol
CID 89253882
4-(4-methoxy-2-nitro-5-propoxyphenyl)butan-2-amine
CID 112720436
methyl 2-[[4-[2-(2-hydroxyethoxy)ethoxy]-5-methoxy-2-nitrophenyl]methylamino]acetate
CID 154627481
(5-methoxy-2-nitro-4-pentoxyphenyl)methanamine
CID 43311550
N-[2-(5-ethyl-2-methoxy-4-nitrophenoxy)ethyl]acetamide
CID 71835191
[4-[2-(dimethylamino)ethoxy]-5-methoxy-2-nitrophenyl]methanol
CID 43311741
[4-(2-ethylsulfonylethoxy)-5-methoxy-2-nitrophenyl]methanol
CID 43807940
(4-ethoxy-5-methoxy-2-nitrophenyl)methanol
CID 43311689
ethyl 3-[(4,5-dimethoxy-2-nitrophenyl)methylamino]propanoate
CID 3985302
N-[(3-nitro-4-propoxyphenyl)methyl]ethanamine
CID 43277766
[5-methoxy-2-nitro-4-(2-nitroethoxy)phenyl]methanol
CID 139644749
3-[[5-methoxy-2-nitro-4-(2,2,2-trifluoroethoxy)phenyl]methylamino]propanoic acid
CID 120913188

Frequently Asked Questions

What is the IUPAC name of N-[(4-methoxy-2-nitro-5-propoxyphenyl)methyl]ethanamine?
The IUPAC name of N-[(4-methoxy-2-nitro-5-propoxyphenyl)methyl]ethanamine (CID 112720449) is N-[(4-methoxy-2-nitro-5-propoxyphenyl)methyl]ethanamine.
What is the SMILES notation for N-[(4-methoxy-2-nitro-5-propoxyphenyl)methyl]ethanamine?
The canonical SMILES for N-[(4-methoxy-2-nitro-5-propoxyphenyl)methyl]ethanamine is CCCOc1cc(CNCC)c([N+](=O)[O-])cc1OC.
What is the InChIKey of N-[(4-methoxy-2-nitro-5-propoxyphenyl)methyl]ethanamine?
The InChIKey is BWESNKTXNONTQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O4/c1-4-6-19-13-7-10(9-14-5-2)11(15(16)17)8-12(13)18-3/h7-8,14H,4-6,9H2,1-3H3.
What are the key properties of N-[(4-methoxy-2-nitro-5-propoxyphenyl)methyl]ethanamine?
N-[(4-methoxy-2-nitro-5-propoxyphenyl)methyl]ethanamine has a molecular weight of 268.31 g/mol, XLogP of 2.50, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methoxy-2-nitro-5-propoxyphenyl)methyl]ethanamine is sourced from PubChem (CID 112720449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).