1-[3-[(E)-3-chloro-2-methylprop-2-enoxy]-4-nitrophenyl]-N-methylmethanamine

C12H15ClN2O3 — CID 114188720

IUPAC1-[3-[(E)-3-chloro-2-methylprop-2-enoxy]-4-nitrophenyl]-N-methylmethanamine
SMILESCNCc1ccc([N+](=O)[O-])c(OC/C(C)=C/Cl)c1
InChIInChI=1S/C12H15ClN2O3/c1-9(6-13)8-18-12-5-10(7-14-2)3-4-11(12)15(16)17/h3-6,14H,7-8H2,1-2H3/b9-6+
InChIKeyZEKSFPXXCIYNIS-RMKNXTFCSA-N
MW270.72 g/mol
LogP2.84
Rot. Bonds6

About 1-[3-[(E)-3-chloro-2-methylprop-2-enoxy]-4-nitrophenyl]-N-methylmethanamine

1-[3-[(E)-3-chloro-2-methylprop-2-enoxy]-4-nitrophenyl]-N-methylmethanamine (PubChem CID 114188720) has the molecular formula C12H15ClN2O3 and a molecular weight of 270.72 g/mol. Its IUPAC name is 1-[3-[(E)-3-chloro-2-methylprop-2-enoxy]-4-nitrophenyl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[3-[(E)-3-chloro-2-methylprop-2-enoxy]-4-nitrophenyl]-N-methylmethanamine
PubChem CID114188720
Molecular FormulaC12H15ClN2O3
Molecular Weight270.72 g/mol
Exact Mass270.08
IUPAC Name1-[3-[(E)-3-chloro-2-methylprop-2-enoxy]-4-nitrophenyl]-N-methylmethanamine
SMILESCNCc1ccc([N+](=O)[O-])c(OC/C(C)=C/Cl)c1
InChIInChI=1S/C12H15ClN2O3/c1-9(6-13)8-18-12-5-10(7-14-2)3-4-11(12)15(16)17/h3-6,14H,7-8H2,1-2H3/b9-6+
InChIKeyZEKSFPXXCIYNIS-RMKNXTFCSA-N
XLogP2.84
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.72
LogP ≤ 52.84
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

1-(3-but-2-enoxy-4-nitrophenyl)-N-methylmethanamine
CID 76935869
1-(3-methoxy-4-nitrophenyl)-N-methylmethanamine
CID 62114292
5-[5-(methylaminomethyl)-2-nitrophenoxy]pentan-1-ol
CID 62227298
(E)-3-[3-[(Z)-3-chloro-2-methylprop-2-enoxy]-4-nitrophenyl]prop-2-enoic acid
CID 106438966
1-[3-(cyclopropylmethoxy)-4-nitrophenyl]-N-methylmethanamine
CID 62116913
N-methyl-1-[4-nitro-3-(pyridin-4-ylmethoxy)phenyl]methanamine
CID 62115688
1-[[5-(methylaminomethyl)-2-nitrophenoxy]methyl]cyclohexan-1-ol
CID 65208374
N-methyl-1-[4-nitro-3-(pyridin-3-ylmethoxy)phenyl]methanamine
CID 62116914
1-[3-(3-methoxy-3-methylbutoxy)-4-nitrophenyl]-N-methylmethanamine
CID 103032761
2-methyl-N-[[3-(3-methylbut-2-enoxy)-4-nitrophenyl]methyl]propan-2-amine
CID 62116755
1-[3-[(5-bromo-3-pyridinyl)methoxy]-4-nitrophenyl]-N-methylmethanamine
CID 104796258
N-[[2-[(Z)-3-chloro-2-methylprop-2-enoxy]-5-nitrophenyl]methyl]-2-methylpropan-2-amine
CID 106436954

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(E)-3-chloro-2-methylprop-2-enoxy]-4-nitrophenyl]-N-methylmethanamine?
The IUPAC name of 1-[3-[(E)-3-chloro-2-methylprop-2-enoxy]-4-nitrophenyl]-N-methylmethanamine (CID 114188720) is 1-[3-[(E)-3-chloro-2-methylprop-2-enoxy]-4-nitrophenyl]-N-methylmethanamine.
What is the SMILES notation for 1-[3-[(E)-3-chloro-2-methylprop-2-enoxy]-4-nitrophenyl]-N-methylmethanamine?
The canonical SMILES for 1-[3-[(E)-3-chloro-2-methylprop-2-enoxy]-4-nitrophenyl]-N-methylmethanamine is CNCc1ccc([N+](=O)[O-])c(OC/C(C)=C/Cl)c1.
What is the InChIKey of 1-[3-[(E)-3-chloro-2-methylprop-2-enoxy]-4-nitrophenyl]-N-methylmethanamine?
The InChIKey is ZEKSFPXXCIYNIS-RMKNXTFCSA-N. The full InChI is InChI=1S/C12H15ClN2O3/c1-9(6-13)8-18-12-5-10(7-14-2)3-4-11(12)15(16)17/h3-6,14H,7-8H2,1-2H3/b9-6+.
What are the key properties of 1-[3-[(E)-3-chloro-2-methylprop-2-enoxy]-4-nitrophenyl]-N-methylmethanamine?
1-[3-[(E)-3-chloro-2-methylprop-2-enoxy]-4-nitrophenyl]-N-methylmethanamine has a molecular weight of 270.72 g/mol, XLogP of 2.84, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(E)-3-chloro-2-methylprop-2-enoxy]-4-nitrophenyl]-N-methylmethanamine is sourced from PubChem (CID 114188720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).