N-[(2-nitrophenyl)methyl]-2-prop-2-enoxypropan-1-amine

C13H18N2O3 — CID 114264047

IUPACN-[(2-nitrophenyl)methyl]-2-prop-2-enoxypropan-1-amine
SMILESC=CCOC(C)CNCc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C13H18N2O3/c1-3-8-18-11(2)9-14-10-12-6-4-5-7-13(12)15(16)17/h3-7,11,14H,1,8-10H2,2H3
InChIKeySDKMZZRSXQTZCP-UHFFFAOYSA-N
MW250.30 g/mol
LogP2.28
Rot. Bonds8

About N-[(2-nitrophenyl)methyl]-2-prop-2-enoxypropan-1-amine

N-[(2-nitrophenyl)methyl]-2-prop-2-enoxypropan-1-amine (PubChem CID 114264047) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is N-[(2-nitrophenyl)methyl]-2-prop-2-enoxypropan-1-amine.

Molecular Properties

Compound NameN-[(2-nitrophenyl)methyl]-2-prop-2-enoxypropan-1-amine
PubChem CID114264047
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC NameN-[(2-nitrophenyl)methyl]-2-prop-2-enoxypropan-1-amine
SMILESC=CCOC(C)CNCc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C13H18N2O3/c1-3-8-18-11(2)9-14-10-12-6-4-5-7-13(12)15(16)17/h3-7,11,14H,1,8-10H2,2H3
InChIKeySDKMZZRSXQTZCP-UHFFFAOYSA-N
XLogP2.28
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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

(2R)-1-[(2-nitrophenyl)methylamino]propan-2-ol
CID 93033289
2-chloro-6-nitro-N-(2-prop-2-enoxypropyl)aniline
CID 114264812
4-methyl-1-[(2-nitrophenyl)methylamino]pentan-2-ol
CID 103637396
5-methyl-2-nitro-N-(2-prop-2-enoxypropyl)aniline
CID 114263328
1-ethoxy-3-[(2-nitrophenyl)methylamino]propan-2-ol
CID 63934487
1-(2-methylphenyl)-N-[(2-nitrophenyl)methyl]methanamine
CID 60664546
(2R)-2-amino-N-[(2-nitrophenyl)methyl]propanamide
CID 78979257
2-(2-nitrophenyl)-N-(2-prop-2-enoxyethyl)ethanamine
CID 114264712
3-(2-methylpropoxy)-N-[(2-nitrophenyl)methyl]propan-1-amine
CID 28681887
N-[(2-nitrophenyl)methyl]but-3-yn-1-amine
CID 63656664
N-[(2S)-2-hydroxypropyl]-2-(2-nitrophenyl)acetamide
CID 83030865
2-methylidene-N-[(2-nitrophenyl)methyl]butan-1-amine
CID 66043777

Frequently Asked Questions

What is the IUPAC name of N-[(2-nitrophenyl)methyl]-2-prop-2-enoxypropan-1-amine?
The IUPAC name of N-[(2-nitrophenyl)methyl]-2-prop-2-enoxypropan-1-amine (CID 114264047) is N-[(2-nitrophenyl)methyl]-2-prop-2-enoxypropan-1-amine.
What is the SMILES notation for N-[(2-nitrophenyl)methyl]-2-prop-2-enoxypropan-1-amine?
The canonical SMILES for N-[(2-nitrophenyl)methyl]-2-prop-2-enoxypropan-1-amine is C=CCOC(C)CNCc1ccccc1[N+](=O)[O-].
What is the InChIKey of N-[(2-nitrophenyl)methyl]-2-prop-2-enoxypropan-1-amine?
The InChIKey is SDKMZZRSXQTZCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3/c1-3-8-18-11(2)9-14-10-12-6-4-5-7-13(12)15(16)17/h3-7,11,14H,1,8-10H2,2H3.
What are the key properties of N-[(2-nitrophenyl)methyl]-2-prop-2-enoxypropan-1-amine?
N-[(2-nitrophenyl)methyl]-2-prop-2-enoxypropan-1-amine has a molecular weight of 250.30 g/mol, XLogP of 2.28, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-nitrophenyl)methyl]-2-prop-2-enoxypropan-1-amine is sourced from PubChem (CID 114264047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).