N-[[3-(2-chloroprop-2-enoxy)-4-nitrophenyl]methyl]-2-methylpropan-1-amine

C14H19ClN2O3 — CID 63061009

IUPACN-[[3-(2-chloroprop-2-enoxy)-4-nitrophenyl]methyl]-2-methylpropan-1-amine
SMILESC=C(Cl)COc1cc(CNCC(C)C)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H19ClN2O3/c1-10(2)7-16-8-12-4-5-13(17(18)19)14(6-12)20-9-11(3)15/h4-6,10,16H,3,7-9H2,1-2H3
InChIKeyIMJBEMGTUAPLQX-UHFFFAOYSA-N
MW298.77 g/mol
LogP3.47
Rot. Bonds8

About N-[[3-(2-chloroprop-2-enoxy)-4-nitrophenyl]methyl]-2-methylpropan-1-amine

N-[[3-(2-chloroprop-2-enoxy)-4-nitrophenyl]methyl]-2-methylpropan-1-amine (PubChem CID 63061009) has the molecular formula C14H19ClN2O3 and a molecular weight of 298.77 g/mol. Its IUPAC name is N-[[3-(2-chloroprop-2-enoxy)-4-nitrophenyl]methyl]-2-methylpropan-1-amine.

Molecular Properties

Compound NameN-[[3-(2-chloroprop-2-enoxy)-4-nitrophenyl]methyl]-2-methylpropan-1-amine
PubChem CID63061009
Molecular FormulaC14H19ClN2O3
Molecular Weight298.77 g/mol
Exact Mass298.11
IUPAC NameN-[[3-(2-chloroprop-2-enoxy)-4-nitrophenyl]methyl]-2-methylpropan-1-amine
SMILESC=C(Cl)COc1cc(CNCC(C)C)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H19ClN2O3/c1-10(2)7-16-8-12-4-5-13(17(18)19)14(6-12)20-9-11(3)15/h4-6,10,16H,3,7-9H2,1-2H3
InChIKeyIMJBEMGTUAPLQX-UHFFFAOYSA-N
XLogP3.47
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.77
LogP ≤ 53.47
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-[[4-(2-chloroprop-2-enoxy)-3-ethoxyphenyl]methyl]-2-methylpropan-1-amine
CID 63057064
N-[[3-(2-bromoprop-2-enoxy)-4-nitrophenyl]methyl]ethanamine
CID 55041393
3-[4-[(2-methylpropylamino)methyl]-2-nitrophenoxy]propane-1,2-diol
CID 82833768
2-methyl-N-[[3-nitro-4-(2,2,2-trifluoroethoxy)phenyl]methyl]propan-1-amine
CID 63056017
N-[[3-(2-bromoprop-2-enoxy)-4-nitrophenyl]methyl]-2-methoxyethanamine
CID 63060469
N-[[3-[2-(2-methylpropoxy)ethoxy]-4-nitrophenyl]methyl]ethanamine
CID 106450084
N-[[4-(2-methoxyethoxy)-3-nitrophenyl]methyl]-2-methylpropan-1-amine
CID 63058393
N-[[4-(3-methoxypropoxy)-3-nitrophenyl]methyl]-2-methylpropan-1-amine
CID 63058225
N-[[3-(2-methylpentoxy)-4-nitrophenyl]methyl]ethanamine
CID 62264999
2-methyl-N-[[3-(2-methylidenebutoxy)-4-nitrophenyl]methyl]propan-2-amine
CID 66045430
2-methoxy-N-[[3-(3-methylbut-3-enoxy)-4-nitrophenyl]methyl]ethanamine
CID 114471629
N-[[4-(2-chloroprop-2-enoxy)-3-nitrophenyl]methyl]cyclopropanamine
CID 60882380

Frequently Asked Questions

What is the IUPAC name of N-[[3-(2-chloroprop-2-enoxy)-4-nitrophenyl]methyl]-2-methylpropan-1-amine?
The IUPAC name of N-[[3-(2-chloroprop-2-enoxy)-4-nitrophenyl]methyl]-2-methylpropan-1-amine (CID 63061009) is N-[[3-(2-chloroprop-2-enoxy)-4-nitrophenyl]methyl]-2-methylpropan-1-amine.
What is the SMILES notation for N-[[3-(2-chloroprop-2-enoxy)-4-nitrophenyl]methyl]-2-methylpropan-1-amine?
The canonical SMILES for N-[[3-(2-chloroprop-2-enoxy)-4-nitrophenyl]methyl]-2-methylpropan-1-amine is C=C(Cl)COc1cc(CNCC(C)C)ccc1[N+](=O)[O-].
What is the InChIKey of N-[[3-(2-chloroprop-2-enoxy)-4-nitrophenyl]methyl]-2-methylpropan-1-amine?
The InChIKey is IMJBEMGTUAPLQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2O3/c1-10(2)7-16-8-12-4-5-13(17(18)19)14(6-12)20-9-11(3)15/h4-6,10,16H,3,7-9H2,1-2H3.
What are the key properties of N-[[3-(2-chloroprop-2-enoxy)-4-nitrophenyl]methyl]-2-methylpropan-1-amine?
N-[[3-(2-chloroprop-2-enoxy)-4-nitrophenyl]methyl]-2-methylpropan-1-amine has a molecular weight of 298.77 g/mol, XLogP of 3.47, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(2-chloroprop-2-enoxy)-4-nitrophenyl]methyl]-2-methylpropan-1-amine is sourced from PubChem (CID 63061009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).