1-(2-methoxy-5-nitrophenyl)-N-(2-methylpropoxy)methanamine

C12H18N2O4 — CID 82714383

IUPAC1-(2-methoxy-5-nitrophenyl)-N-(2-methylpropoxy)methanamine
SMILESCOc1ccc([N+](=O)[O-])cc1CNOCC(C)C
InChIInChI=1S/C12H18N2O4/c1-9(2)8-18-13-7-10-6-11(14(15)16)4-5-12(10)17-3/h4-6,9,13H,7-8H2,1-3H3
InChIKeyARWAOZHGZYTDPQ-UHFFFAOYSA-N
MW254.29 g/mol
LogP2.28
Rot. Bonds7

About 1-(2-methoxy-5-nitrophenyl)-N-(2-methylpropoxy)methanamine

1-(2-methoxy-5-nitrophenyl)-N-(2-methylpropoxy)methanamine (PubChem CID 82714383) has the molecular formula C12H18N2O4 and a molecular weight of 254.29 g/mol. Its IUPAC name is 1-(2-methoxy-5-nitrophenyl)-N-(2-methylpropoxy)methanamine.

Molecular Properties

Compound Name1-(2-methoxy-5-nitrophenyl)-N-(2-methylpropoxy)methanamine
PubChem CID82714383
Molecular FormulaC12H18N2O4
Molecular Weight254.29 g/mol
Exact Mass254.13
IUPAC Name1-(2-methoxy-5-nitrophenyl)-N-(2-methylpropoxy)methanamine
SMILESCOc1ccc([N+](=O)[O-])cc1CNOCC(C)C
InChIInChI=1S/C12H18N2O4/c1-9(2)8-18-13-7-10-6-11(14(15)16)4-5-12(10)17-3/h4-6,9,13H,7-8H2,1-3H3
InChIKeyARWAOZHGZYTDPQ-UHFFFAOYSA-N
XLogP2.28
TPSA73.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

N-methoxy-1-(2-methoxy-5-nitrophenyl)methanamine
CID 60702867
1-methoxy-2-(2-methylpropoxymethyl)-4-nitrobenzene
CID 91621448
1-(2-chloro-5-nitrophenyl)-N-(2-methylpropoxy)methanamine
CID 82708990
N-[(2-methoxy-5-nitrophenyl)methyl]-6-methylheptan-2-amine
CID 60677362
N-[(2-methoxy-5-nitrophenyl)methyl]pentan-3-amine
CID 43082638
(2R)-2-[(2-methoxy-5-nitrophenyl)methylamino]propanoic acid
CID 83194735
2-[(2-methoxy-5-nitrophenyl)methylamino]propanamide
CID 43329475
2-[(2-methoxy-5-nitrophenyl)methylamino]-3-methylbutanoic acid
CID 43468781
N-methyl-1-[2-[2-(2-methylpropoxy)ethoxy]-5-nitrophenyl]methanamine
CID 106449890
N-[(2-methoxy-5-nitrophenyl)methyl]acetamide
CID 20650534
N-[(2-methoxy-5-nitrophenyl)methyl]cyclopentanamine
CID 43082634
N-[2-(2-methoxy-5-nitrophenyl)ethyl]-2-methylpropan-1-amine
CID 62548321

Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxy-5-nitrophenyl)-N-(2-methylpropoxy)methanamine?
The IUPAC name of 1-(2-methoxy-5-nitrophenyl)-N-(2-methylpropoxy)methanamine (CID 82714383) is 1-(2-methoxy-5-nitrophenyl)-N-(2-methylpropoxy)methanamine.
What is the SMILES notation for 1-(2-methoxy-5-nitrophenyl)-N-(2-methylpropoxy)methanamine?
The canonical SMILES for 1-(2-methoxy-5-nitrophenyl)-N-(2-methylpropoxy)methanamine is COc1ccc([N+](=O)[O-])cc1CNOCC(C)C.
What is the InChIKey of 1-(2-methoxy-5-nitrophenyl)-N-(2-methylpropoxy)methanamine?
The InChIKey is ARWAOZHGZYTDPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4/c1-9(2)8-18-13-7-10-6-11(14(15)16)4-5-12(10)17-3/h4-6,9,13H,7-8H2,1-3H3.
What are the key properties of 1-(2-methoxy-5-nitrophenyl)-N-(2-methylpropoxy)methanamine?
1-(2-methoxy-5-nitrophenyl)-N-(2-methylpropoxy)methanamine has a molecular weight of 254.29 g/mol, XLogP of 2.28, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxy-5-nitrophenyl)-N-(2-methylpropoxy)methanamine is sourced from PubChem (CID 82714383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).