1-[4-(2-methoxypropoxy)-3-nitrophenyl]-N-methylmethanamine

C12H18N2O4 — CID 113382678

IUPAC1-[4-(2-methoxypropoxy)-3-nitrophenyl]-N-methylmethanamine
SMILESCNCc1ccc(OCC(C)OC)c([N+](=O)[O-])c1
InChIInChI=1S/C12H18N2O4/c1-9(17-3)8-18-12-5-4-10(7-13-2)6-11(12)14(15)16/h4-6,9,13H,7-8H2,1-3H3
InChIKeyRLFKHBHCQUKBPT-UHFFFAOYSA-N
MW254.29 g/mol
LogP1.73
Rot. Bonds7

About 1-[4-(2-methoxypropoxy)-3-nitrophenyl]-N-methylmethanamine

1-[4-(2-methoxypropoxy)-3-nitrophenyl]-N-methylmethanamine (PubChem CID 113382678) has the molecular formula C12H18N2O4 and a molecular weight of 254.29 g/mol. Its IUPAC name is 1-[4-(2-methoxypropoxy)-3-nitrophenyl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[4-(2-methoxypropoxy)-3-nitrophenyl]-N-methylmethanamine
PubChem CID113382678
Molecular FormulaC12H18N2O4
Molecular Weight254.29 g/mol
Exact Mass254.13
IUPAC Name1-[4-(2-methoxypropoxy)-3-nitrophenyl]-N-methylmethanamine
SMILESCNCc1ccc(OCC(C)OC)c([N+](=O)[O-])c1
InChIInChI=1S/C12H18N2O4/c1-9(17-3)8-18-12-5-4-10(7-13-2)6-11(12)14(15)16/h4-6,9,13H,7-8H2,1-3H3
InChIKeyRLFKHBHCQUKBPT-UHFFFAOYSA-N
XLogP1.73
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 ≤ 51.73
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

N-methyl-1-[4-(2-methylbutoxy)-3-nitrophenyl]methanamine
CID 62105475
[4-(2-methoxypropoxy)-3-nitrophenyl]methanamine
CID 113382672
2-methyl-3-[4-(methylaminomethyl)-2-nitrophenoxy]propanamide
CID 43311885
N-methyl-2-[4-(methylaminomethyl)-2-nitrophenoxy]propanamide
CID 43277695
1-[4-(2-ethoxyethoxy)-3-nitrophenyl]-N-methylmethanamine
CID 43383665
N-[[4-(2,2-difluoroethoxy)-3-nitrophenyl]methyl]propan-2-amine
CID 54939519
N,N-dimethyl-2-[4-(methylaminomethyl)-2-nitrophenoxy]propanamide
CID 43277702
N,N-diethyl-2-[4-(methylaminomethyl)-2-nitrophenoxy]ethanamine
CID 43277714
1-methoxy-3-[2-nitro-4-[(propan-2-ylamino)methyl]phenoxy]propan-2-ol
CID 63930219
N-methyl-1-[4-[(1-methylpyrazol-4-yl)methoxy]-3-nitrophenyl]methanamine
CID 60881810
1-(3-methoxy-4-nitrophenyl)-N-methylmethanamine
CID 62114292
1-[4-[(3-chlorophenyl)methoxy]-3-nitrophenyl]-N-methylmethanamine
CID 60883684

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-methoxypropoxy)-3-nitrophenyl]-N-methylmethanamine?
The IUPAC name of 1-[4-(2-methoxypropoxy)-3-nitrophenyl]-N-methylmethanamine (CID 113382678) is 1-[4-(2-methoxypropoxy)-3-nitrophenyl]-N-methylmethanamine.
What is the SMILES notation for 1-[4-(2-methoxypropoxy)-3-nitrophenyl]-N-methylmethanamine?
The canonical SMILES for 1-[4-(2-methoxypropoxy)-3-nitrophenyl]-N-methylmethanamine is CNCc1ccc(OCC(C)OC)c([N+](=O)[O-])c1.
What is the InChIKey of 1-[4-(2-methoxypropoxy)-3-nitrophenyl]-N-methylmethanamine?
The InChIKey is RLFKHBHCQUKBPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4/c1-9(17-3)8-18-12-5-4-10(7-13-2)6-11(12)14(15)16/h4-6,9,13H,7-8H2,1-3H3.
What are the key properties of 1-[4-(2-methoxypropoxy)-3-nitrophenyl]-N-methylmethanamine?
1-[4-(2-methoxypropoxy)-3-nitrophenyl]-N-methylmethanamine has a molecular weight of 254.29 g/mol, XLogP of 1.73, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-methoxypropoxy)-3-nitrophenyl]-N-methylmethanamine is sourced from PubChem (CID 113382678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).