1-[3-(cyclopropylmethoxy)-4-nitrophenyl]-N-methylmethanamine

C12H16N2O3 — CID 62116913

IUPAC1-[3-(cyclopropylmethoxy)-4-nitrophenyl]-N-methylmethanamine
SMILESCNCc1ccc([N+](=O)[O-])c(OCC2CC2)c1
InChIInChI=1S/C12H16N2O3/c1-13-7-10-4-5-11(14(15)16)12(6-10)17-8-9-2-3-9/h4-6,9,13H,2-3,7-8H2,1H3
InChIKeySJKUBHULBZJYPD-UHFFFAOYSA-N
MW236.27 g/mol
LogP2.10
Rot. Bonds6

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

1-[3-(cyclopropylmethoxy)-4-nitrophenyl]-N-methylmethanamine (PubChem CID 62116913) has the molecular formula C12H16N2O3 and a molecular weight of 236.27 g/mol. Its IUPAC name is 1-[3-(cyclopropylmethoxy)-4-nitrophenyl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[3-(cyclopropylmethoxy)-4-nitrophenyl]-N-methylmethanamine
PubChem CID62116913
Molecular FormulaC12H16N2O3
Molecular Weight236.27 g/mol
Exact Mass236.12
IUPAC Name1-[3-(cyclopropylmethoxy)-4-nitrophenyl]-N-methylmethanamine
SMILESCNCc1ccc([N+](=O)[O-])c(OCC2CC2)c1
InChIInChI=1S/C12H16N2O3/c1-13-7-10-4-5-11(14(15)16)12(6-10)17-8-9-2-3-9/h4-6,9,13H,2-3,7-8H2,1H3
InChIKeySJKUBHULBZJYPD-UHFFFAOYSA-N
XLogP2.10
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[[3-(cyclopropylmethoxy)-4-nitrophenyl]methyl]cyclopropanamine
CID 62114665
1-(3-methoxy-4-nitrophenyl)-N-methylmethanamine
CID 62114292
1-(3-cyclohexyloxy-4-nitrophenyl)-N-methylmethanamine
CID 62115686
2-(cyclopropylmethoxy)-4-methoxy-1-nitrobenzene
CID 140975291
1-(3-but-2-enoxy-4-nitrophenyl)-N-methylmethanamine
CID 76935869
1-[3-(cyclopropylmethoxy)-4-fluorophenyl]-N-methylmethanamine
CID 142360414
N-methyl-1-[4-nitro-3-(pyridin-4-ylmethoxy)phenyl]methanamine
CID 62115688
5-[5-(methylaminomethyl)-2-nitrophenoxy]pentan-1-ol
CID 62227298
1-[[5-(methylaminomethyl)-2-nitrophenoxy]methyl]cyclohexan-1-ol
CID 65208374
N-[[4-nitro-3-(oxolan-3-ylmethoxy)phenyl]methyl]cyclopropanamine
CID 62115707
N-methyl-1-[4-nitro-3-(3-pyrrolidin-1-ylpropoxy)phenyl]methanamine
CID 62116382
1-[3-(3-methoxy-3-methylbutoxy)-4-nitrophenyl]-N-methylmethanamine
CID 103032761

Frequently Asked Questions

What is the IUPAC name of 1-[3-(cyclopropylmethoxy)-4-nitrophenyl]-N-methylmethanamine?
The IUPAC name of 1-[3-(cyclopropylmethoxy)-4-nitrophenyl]-N-methylmethanamine (CID 62116913) is 1-[3-(cyclopropylmethoxy)-4-nitrophenyl]-N-methylmethanamine.
What is the SMILES notation for 1-[3-(cyclopropylmethoxy)-4-nitrophenyl]-N-methylmethanamine?
The canonical SMILES for 1-[3-(cyclopropylmethoxy)-4-nitrophenyl]-N-methylmethanamine is CNCc1ccc([N+](=O)[O-])c(OCC2CC2)c1.
What is the InChIKey of 1-[3-(cyclopropylmethoxy)-4-nitrophenyl]-N-methylmethanamine?
The InChIKey is SJKUBHULBZJYPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3/c1-13-7-10-4-5-11(14(15)16)12(6-10)17-8-9-2-3-9/h4-6,9,13H,2-3,7-8H2,1H3.
What are the key properties of 1-[3-(cyclopropylmethoxy)-4-nitrophenyl]-N-methylmethanamine?
1-[3-(cyclopropylmethoxy)-4-nitrophenyl]-N-methylmethanamine has a molecular weight of 236.27 g/mol, XLogP of 2.10, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(cyclopropylmethoxy)-4-nitrophenyl]-N-methylmethanamine is sourced from PubChem (CID 62116913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).