N-[[2-(2,3-dichloroprop-2-enoxy)-5-nitrophenyl]methyl]-2-methylpropan-1-amine

C14H18Cl2N2O3 — CID 79166849

IUPACN-[[2-(2,3-dichloroprop-2-enoxy)-5-nitrophenyl]methyl]-2-methylpropan-1-amine
SMILESCC(C)CNCc1cc([N+](=O)[O-])ccc1OCC(Cl)=CCl
InChIInChI=1S/C14H18Cl2N2O3/c1-10(2)7-17-8-11-5-13(18(19)20)3-4-14(11)21-9-12(16)6-15/h3-6,10,17H,7-9H2,1-2H3
InChIKeyMCFZBNHWEMQHEP-UHFFFAOYSA-N
MW333.22 g/mol
LogP4.04
Rot. Bonds8

About N-[[2-(2,3-dichloroprop-2-enoxy)-5-nitrophenyl]methyl]-2-methylpropan-1-amine

N-[[2-(2,3-dichloroprop-2-enoxy)-5-nitrophenyl]methyl]-2-methylpropan-1-amine (PubChem CID 79166849) has the molecular formula C14H18Cl2N2O3 and a molecular weight of 333.22 g/mol. Its IUPAC name is N-[[2-(2,3-dichloroprop-2-enoxy)-5-nitrophenyl]methyl]-2-methylpropan-1-amine.

Molecular Properties

Compound NameN-[[2-(2,3-dichloroprop-2-enoxy)-5-nitrophenyl]methyl]-2-methylpropan-1-amine
PubChem CID79166849
Molecular FormulaC14H18Cl2N2O3
Molecular Weight333.22 g/mol
Exact Mass332.07
IUPAC NameN-[[2-(2,3-dichloroprop-2-enoxy)-5-nitrophenyl]methyl]-2-methylpropan-1-amine
SMILESCC(C)CNCc1cc([N+](=O)[O-])ccc1OCC(Cl)=CCl
InChIInChI=1S/C14H18Cl2N2O3/c1-10(2)7-17-8-11-5-13(18(19)20)3-4-14(11)21-9-12(16)6-15/h3-6,10,17H,7-9H2,1-2H3
InChIKeyMCFZBNHWEMQHEP-UHFFFAOYSA-N
XLogP4.04
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.22
LogP ≤ 54.04
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-[[2-(2,3-dichloroprop-2-enoxy)-5-nitrophenyl]methyl]-2-methoxyethanamine
CID 79166850
2-methyl-N-[[5-nitro-2-(2,2,2-trifluoroethoxy)phenyl]methyl]propan-1-amine
CID 63056756
2-[2-[(2-methylpropylamino)methyl]-4-nitrophenoxy]acetonitrile
CID 55148560
N-[[2-[(Z)-3-chloro-2-methylprop-2-enoxy]-5-nitrophenyl]methyl]-2-methylpropan-2-amine
CID 106436954
N-[[2-(4-methylpentoxy)-5-nitrophenyl]methyl]ethanamine
CID 83152213
2-methyl-N-[[5-nitro-2-(oxolan-3-yloxy)phenyl]methyl]propan-1-amine
CID 63557350
(2S)-1-N-[(2-ethoxy-5-nitrophenyl)methyl]-2-N,2-N,4-trimethylpentane-1,2-diamine
CID 52858703
N-[[2-[(E)-3-chloro-2-methylprop-2-enoxy]-5-methoxyphenyl]methyl]-2-methylpropan-1-amine
CID 106436916
N-[(2-butoxy-5-nitrophenyl)methyl]ethanamine
CID 43472693
2-[2-(ethylaminomethyl)-4-nitrophenoxy]-N-propylacetamide
CID 43472704
N-[[2-(ethoxymethoxy)-5-nitrophenyl]methyl]ethanamine
CID 65369396
2-[2-(ethylaminomethyl)-4-nitrophenoxy]acetonitrile
CID 60889390

Frequently Asked Questions

What is the IUPAC name of N-[[2-(2,3-dichloroprop-2-enoxy)-5-nitrophenyl]methyl]-2-methylpropan-1-amine?
The IUPAC name of N-[[2-(2,3-dichloroprop-2-enoxy)-5-nitrophenyl]methyl]-2-methylpropan-1-amine (CID 79166849) is N-[[2-(2,3-dichloroprop-2-enoxy)-5-nitrophenyl]methyl]-2-methylpropan-1-amine.
What is the SMILES notation for N-[[2-(2,3-dichloroprop-2-enoxy)-5-nitrophenyl]methyl]-2-methylpropan-1-amine?
The canonical SMILES for N-[[2-(2,3-dichloroprop-2-enoxy)-5-nitrophenyl]methyl]-2-methylpropan-1-amine is CC(C)CNCc1cc([N+](=O)[O-])ccc1OCC(Cl)=CCl.
What is the InChIKey of N-[[2-(2,3-dichloroprop-2-enoxy)-5-nitrophenyl]methyl]-2-methylpropan-1-amine?
The InChIKey is MCFZBNHWEMQHEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18Cl2N2O3/c1-10(2)7-17-8-11-5-13(18(19)20)3-4-14(11)21-9-12(16)6-15/h3-6,10,17H,7-9H2,1-2H3.
What are the key properties of N-[[2-(2,3-dichloroprop-2-enoxy)-5-nitrophenyl]methyl]-2-methylpropan-1-amine?
N-[[2-(2,3-dichloroprop-2-enoxy)-5-nitrophenyl]methyl]-2-methylpropan-1-amine has a molecular weight of 333.22 g/mol, XLogP of 4.04, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(2,3-dichloroprop-2-enoxy)-5-nitrophenyl]methyl]-2-methylpropan-1-amine is sourced from PubChem (CID 79166849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).