N-[[4-(methoxymethoxy)-3-nitrophenyl]methyl]propan-1-amine

C12H18N2O4 — CID 65365601

IUPACN-[[4-(methoxymethoxy)-3-nitrophenyl]methyl]propan-1-amine
SMILESCCCNCc1ccc(OCOC)c([N+](=O)[O-])c1
InChIInChI=1S/C12H18N2O4/c1-3-6-13-8-10-4-5-12(18-9-17-2)11(7-10)14(15)16/h4-5,7,13H,3,6,8-9H2,1-2H3
InChIKeyGREOGNNFCUKMDV-UHFFFAOYSA-N
MW254.29 g/mol
LogP2.08
Rot. Bonds8

About N-[[4-(methoxymethoxy)-3-nitrophenyl]methyl]propan-1-amine

N-[[4-(methoxymethoxy)-3-nitrophenyl]methyl]propan-1-amine (PubChem CID 65365601) has the molecular formula C12H18N2O4 and a molecular weight of 254.29 g/mol. Its IUPAC name is N-[[4-(methoxymethoxy)-3-nitrophenyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[4-(methoxymethoxy)-3-nitrophenyl]methyl]propan-1-amine
PubChem CID65365601
Molecular FormulaC12H18N2O4
Molecular Weight254.29 g/mol
Exact Mass254.13
IUPAC NameN-[[4-(methoxymethoxy)-3-nitrophenyl]methyl]propan-1-amine
SMILESCCCNCc1ccc(OCOC)c([N+](=O)[O-])c1
InChIInChI=1S/C12H18N2O4/c1-3-6-13-8-10-4-5-12(18-9-17-2)11(7-10)14(15)16/h4-5,7,13H,3,6,8-9H2,1-2H3
InChIKeyGREOGNNFCUKMDV-UHFFFAOYSA-N
XLogP2.08
TPSA73.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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-[[4-(4-methoxybutoxy)-3-nitrophenyl]methyl]propan-1-amine
CID 104646887
N-[(4-methoxy-3-nitrophenyl)methyl]propan-1-amine
CID 29045280
N-[[3-(4-methoxybutoxy)-4-nitrophenyl]methyl]propan-1-amine
CID 104647009
N-[(3-nitro-4-propoxyphenyl)methyl]ethanamine
CID 43277766
N-[[3-chloro-4-(methoxymethoxy)phenyl]methyl]propan-1-amine
CID 65365864
2-methoxy-N-[[4-(2-methylprop-2-enoxy)-3-nitrophenyl]methyl]ethanamine
CID 63057045
N-[[4-[2-(dimethylamino)ethoxy]-3-nitrophenyl]methyl]-2-methoxyethanamine
CID 63055852
N-[(4-but-3-en-2-yloxy-3-nitrophenyl)methyl]propan-1-amine
CID 55067763
N-[[4-(2-methylprop-2-enoxy)-3-nitrophenyl]methyl]ethanamine
CID 60882941
N-[[4-(2-methoxyethoxy)-3-nitrophenyl]methyl]-2-methylpropan-1-amine
CID 63058393
N-[(4-methoxy-3-nitrophenyl)methyl]-3-phenoxypropan-1-amine
CID 119126588
N-[[4-(3-methoxypropoxy)-3-nitrophenyl]methyl]-2-methylpropan-1-amine
CID 63058225

Frequently Asked Questions

What is the IUPAC name of N-[[4-(methoxymethoxy)-3-nitrophenyl]methyl]propan-1-amine?
The IUPAC name of N-[[4-(methoxymethoxy)-3-nitrophenyl]methyl]propan-1-amine (CID 65365601) is N-[[4-(methoxymethoxy)-3-nitrophenyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[4-(methoxymethoxy)-3-nitrophenyl]methyl]propan-1-amine?
The canonical SMILES for N-[[4-(methoxymethoxy)-3-nitrophenyl]methyl]propan-1-amine is CCCNCc1ccc(OCOC)c([N+](=O)[O-])c1.
What is the InChIKey of N-[[4-(methoxymethoxy)-3-nitrophenyl]methyl]propan-1-amine?
The InChIKey is GREOGNNFCUKMDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4/c1-3-6-13-8-10-4-5-12(18-9-17-2)11(7-10)14(15)16/h4-5,7,13H,3,6,8-9H2,1-2H3.
What are the key properties of N-[[4-(methoxymethoxy)-3-nitrophenyl]methyl]propan-1-amine?
N-[[4-(methoxymethoxy)-3-nitrophenyl]methyl]propan-1-amine has a molecular weight of 254.29 g/mol, XLogP of 2.08, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(methoxymethoxy)-3-nitrophenyl]methyl]propan-1-amine is sourced from PubChem (CID 65365601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).