4-(4-methyl-2-nitrophenoxy)-N-prop-2-enylbutan-1-amine

C14H20N2O3 — CID 2296969

IUPAC4-(4-methyl-2-nitrophenoxy)-N-prop-2-enylbutan-1-amine
SMILESC=CCNCCCCOc1ccc(C)cc1[N+](=O)[O-]
InChIInChI=1S/C14H20N2O3/c1-3-8-15-9-4-5-10-19-14-7-6-12(2)11-13(14)16(17)18/h3,6-7,11,15H,1,4-5,8-10H2,2H3
InChIKeyVEOLXQJODKLJIN-UHFFFAOYSA-N
MW264.33 g/mol
LogP2.84
Rot. Bonds9

About 4-(4-methyl-2-nitrophenoxy)-N-prop-2-enylbutan-1-amine

4-(4-methyl-2-nitrophenoxy)-N-prop-2-enylbutan-1-amine (PubChem CID 2296969) has the molecular formula C14H20N2O3 and a molecular weight of 264.33 g/mol. Its IUPAC name is 4-(4-methyl-2-nitrophenoxy)-N-prop-2-enylbutan-1-amine.

Molecular Properties

Compound Name4-(4-methyl-2-nitrophenoxy)-N-prop-2-enylbutan-1-amine
PubChem CID2296969
Molecular FormulaC14H20N2O3
Molecular Weight264.33 g/mol
Exact Mass264.15
IUPAC Name4-(4-methyl-2-nitrophenoxy)-N-prop-2-enylbutan-1-amine
SMILESC=CCNCCCCOc1ccc(C)cc1[N+](=O)[O-]
InChIInChI=1S/C14H20N2O3/c1-3-8-15-9-4-5-10-19-14-7-6-12(2)11-13(14)16(17)18/h3,6-7,11,15H,1,4-5,8-10H2,2H3
InChIKeyVEOLXQJODKLJIN-UHFFFAOYSA-N
XLogP2.84
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.33
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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

1-Methoxy-4-methyl-2-nitrobenzene
CID 67058
Zami 1305
CID 51665
2-(3-Nitro-4-propoxy-benzylsulfanyl)-4,5-dihydro-1H-imidazole
CID 1597455
Ethanol, 2,2'-((4-butoxy-3-nitrobenzyl)imino)di-, hydrochloride
CID 3060242
(3R)-3-[(S)-(2-nitrophenoxy)-phenylmethyl]pyrrolidine
CID 71562476
2-methoxy-5-methyl-N-[(4-nitrophenyl)methyl]aniline
CID 775272
1-[(4-Methoxybenzyl)amino]-3-(4-methyl-2-nitrophenoxy)propan-2-ol
CID 2809964
N-(2-ethoxy-5-nitrobenzyl)cyclooctanamine hydrochloride
CID 2982341
N-(2-ethoxy-5-nitrobenzyl)ethanamine hydrochloride
CID 2983466
2-(4-nitrophenoxy)-N-[2-(4-nitrophenyl)ethyl]ethanamine
CID 11056631
N',N'-dimethyl-N-[[4-[(2-methyl-3-phenylphenyl)methoxy]-3-nitrophenyl]methyl]ethane-1,2-diamine
CID 153533001
Ethanol, 2,2'-((4-ethoxy-3-nitrobenzyl)imino)di-, hydrochloride
CID 2952712

Frequently Asked Questions

What is the IUPAC name of 4-(4-methyl-2-nitrophenoxy)-N-prop-2-enylbutan-1-amine?
The IUPAC name of 4-(4-methyl-2-nitrophenoxy)-N-prop-2-enylbutan-1-amine (CID 2296969) is 4-(4-methyl-2-nitrophenoxy)-N-prop-2-enylbutan-1-amine.
What is the SMILES notation for 4-(4-methyl-2-nitrophenoxy)-N-prop-2-enylbutan-1-amine?
The canonical SMILES for 4-(4-methyl-2-nitrophenoxy)-N-prop-2-enylbutan-1-amine is C=CCNCCCCOc1ccc(C)cc1[N+](=O)[O-].
What is the InChIKey of 4-(4-methyl-2-nitrophenoxy)-N-prop-2-enylbutan-1-amine?
The InChIKey is VEOLXQJODKLJIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3/c1-3-8-15-9-4-5-10-19-14-7-6-12(2)11-13(14)16(17)18/h3,6-7,11,15H,1,4-5,8-10H2,2H3.
What are the key properties of 4-(4-methyl-2-nitrophenoxy)-N-prop-2-enylbutan-1-amine?
4-(4-methyl-2-nitrophenoxy)-N-prop-2-enylbutan-1-amine has a molecular weight of 264.33 g/mol, XLogP of 2.84, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methyl-2-nitrophenoxy)-N-prop-2-enylbutan-1-amine is sourced from PubChem (CID 2296969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).