4-nitro-N-[(4-prop-2-enoxyphenyl)methyl]aniline

C16H16N2O3 — CID 43226464

IUPAC4-nitro-N-[(4-prop-2-enoxyphenyl)methyl]aniline
SMILESC=CCOc1ccc(CNc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C16H16N2O3/c1-2-11-21-16-9-3-13(4-10-16)12-17-14-5-7-15(8-6-14)18(19)20/h2-10,17H,1,11-12H2
InChIKeyOBWXURQBOHYWQH-UHFFFAOYSA-N
MW284.32 g/mol
LogP3.77
Rot. Bonds7

About 4-nitro-N-[(4-prop-2-enoxyphenyl)methyl]aniline

4-nitro-N-[(4-prop-2-enoxyphenyl)methyl]aniline (PubChem CID 43226464) has the molecular formula C16H16N2O3 and a molecular weight of 284.32 g/mol. Its IUPAC name is 4-nitro-N-[(4-prop-2-enoxyphenyl)methyl]aniline.

Molecular Properties

Compound Name4-nitro-N-[(4-prop-2-enoxyphenyl)methyl]aniline
PubChem CID43226464
Molecular FormulaC16H16N2O3
Molecular Weight284.32 g/mol
Exact Mass284.12
IUPAC Name4-nitro-N-[(4-prop-2-enoxyphenyl)methyl]aniline
SMILESC=CCOc1ccc(CNc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C16H16N2O3/c1-2-11-21-16-9-3-13(4-10-16)12-17-14-5-7-15(8-6-14)18(19)20/h2-10,17H,1,11-12H2
InChIKeyOBWXURQBOHYWQH-UHFFFAOYSA-N
XLogP3.77
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.32
LogP ≤ 53.77
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

N'-(4-nitrophenyl)-N-[(4-prop-2-enoxyphenyl)methyl]ethane-1,2-diamine
CID 4717853
2-[4-[(4-nitrophenyl)methylamino]phenoxy]acetonitrile
CID 28653376
4-chloro-N-[[4-[(4-nitrophenyl)methoxy]phenyl]methyl]aniline
CID 126182001
4-ethyl-N-[(4-prop-2-enoxyphenyl)methyl]aniline
CID 29045466
2-[4-[(4-prop-2-enoxyphenyl)methylamino]phenyl]ethanol
CID 61238423
1-nitro-4-(4-prop-2-enoxyphenyl)sulfanylbenzene
CID 90378892
4-methyl-N-[(4-nitrophenyl)methyl]aniline
CID 1132994
2-[methyl-[(4-prop-2-enoxyphenyl)methyl]amino]-N-(4-nitrophenyl)acetamide
CID 9168252
3,4-dichloro-N-[(4-prop-2-enoxyphenyl)methyl]aniline
CID 40603028
4-nitro-N-(pyridin-4-ylmethyl)aniline
CID 3927656
N-[(3,4-difluorophenyl)methyl]-4-nitroaniline
CID 43425353
3,5-dichloro-N-[(4-prop-2-enoxyphenyl)methyl]aniline
CID 28548817

Frequently Asked Questions

What is the IUPAC name of 4-nitro-N-[(4-prop-2-enoxyphenyl)methyl]aniline?
The IUPAC name of 4-nitro-N-[(4-prop-2-enoxyphenyl)methyl]aniline (CID 43226464) is 4-nitro-N-[(4-prop-2-enoxyphenyl)methyl]aniline.
What is the SMILES notation for 4-nitro-N-[(4-prop-2-enoxyphenyl)methyl]aniline?
The canonical SMILES for 4-nitro-N-[(4-prop-2-enoxyphenyl)methyl]aniline is C=CCOc1ccc(CNc2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of 4-nitro-N-[(4-prop-2-enoxyphenyl)methyl]aniline?
The InChIKey is OBWXURQBOHYWQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O3/c1-2-11-21-16-9-3-13(4-10-16)12-17-14-5-7-15(8-6-14)18(19)20/h2-10,17H,1,11-12H2.
What are the key properties of 4-nitro-N-[(4-prop-2-enoxyphenyl)methyl]aniline?
4-nitro-N-[(4-prop-2-enoxyphenyl)methyl]aniline has a molecular weight of 284.32 g/mol, XLogP of 3.77, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-N-[(4-prop-2-enoxyphenyl)methyl]aniline is sourced from PubChem (CID 43226464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).