3-[(3-nitrophenyl)methylamino]propyl acetate

C12H16N2O4 — CID 82532863

IUPAC3-[(3-nitrophenyl)methylamino]propyl acetate
SMILESCC(=O)OCCCNCc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C12H16N2O4/c1-10(15)18-7-3-6-13-9-11-4-2-5-12(8-11)14(16)17/h2,4-5,8,13H,3,6-7,9H2,1H3
InChIKeyKJYGAVSEBMJIGP-UHFFFAOYSA-N
MW252.27 g/mol
LogP1.64
Rot. Bonds7

About 3-[(3-nitrophenyl)methylamino]propyl acetate

3-[(3-nitrophenyl)methylamino]propyl acetate (PubChem CID 82532863) has the molecular formula C12H16N2O4 and a molecular weight of 252.27 g/mol. Its IUPAC name is 3-[(3-nitrophenyl)methylamino]propyl acetate.

Molecular Properties

Compound Name3-[(3-nitrophenyl)methylamino]propyl acetate
PubChem CID82532863
Molecular FormulaC12H16N2O4
Molecular Weight252.27 g/mol
Exact Mass252.11
IUPAC Name3-[(3-nitrophenyl)methylamino]propyl acetate
SMILESCC(=O)OCCCNCc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C12H16N2O4/c1-10(15)18-7-3-6-13-9-11-4-2-5-12(8-11)14(16)17/h2,4-5,8,13H,3,6-7,9H2,1H3
InChIKeyKJYGAVSEBMJIGP-UHFFFAOYSA-N
XLogP1.64
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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'-[(3-nitrophenyl)methyl]butane-1,4-diamine
CID 60893430
3-ethylsulfonyl-N-[(3-nitrophenyl)methyl]propan-1-amine
CID 65092733
N-[(3-nitrophenyl)methyl]pent-4-yn-1-amine
CID 115656507
2-(4-methoxyphenoxy)-N-[(3-nitrophenyl)methyl]ethanamine
CID 51244377
tert-butyl 3-[(3-nitrophenyl)methylamino]propanoate
CID 103700022
N-[(3-nitrophenyl)methyl]hex-5-yn-1-amine
CID 75379599
2-methyl-N-[(3-nitrophenyl)methyl]prop-2-en-1-amine
CID 62504529
3-[(3-nitrophenyl)methylamino]-N-propan-2-ylpropanamide
CID 60761972
2-(4-bromophenoxy)-N-[(3-nitrophenyl)methyl]ethanamine
CID 62503504
N-[(3-nitrophenyl)methyl]pent-3-yn-1-amine
CID 104806773
N-(2-acetyloxyethyl)-2-hydroxy-N-[(3-nitrophenyl)methyl]ethanamine oxide
CID 102380673
3-methylsulfanyl-N-[(3-nitrophenyl)methyl]butan-1-amine
CID 115604358

Frequently Asked Questions

What is the IUPAC name of 3-[(3-nitrophenyl)methylamino]propyl acetate?
The IUPAC name of 3-[(3-nitrophenyl)methylamino]propyl acetate (CID 82532863) is 3-[(3-nitrophenyl)methylamino]propyl acetate.
What is the SMILES notation for 3-[(3-nitrophenyl)methylamino]propyl acetate?
The canonical SMILES for 3-[(3-nitrophenyl)methylamino]propyl acetate is CC(=O)OCCCNCc1cccc([N+](=O)[O-])c1.
What is the InChIKey of 3-[(3-nitrophenyl)methylamino]propyl acetate?
The InChIKey is KJYGAVSEBMJIGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O4/c1-10(15)18-7-3-6-13-9-11-4-2-5-12(8-11)14(16)17/h2,4-5,8,13H,3,6-7,9H2,1H3.
What are the key properties of 3-[(3-nitrophenyl)methylamino]propyl acetate?
3-[(3-nitrophenyl)methylamino]propyl acetate has a molecular weight of 252.27 g/mol, XLogP of 1.64, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-nitrophenyl)methylamino]propyl acetate is sourced from PubChem (CID 82532863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).