2-nitro-4-phenoxybutan-1-amine

C10H14N2O3 — CID 54386279

IUPAC2-nitro-4-phenoxybutan-1-amine
SMILESNCC(CCOc1ccccc1)[N+](=O)[O-]
InChIInChI=1S/C10H14N2O3/c11-8-9(12(13)14)6-7-15-10-4-2-1-3-5-10/h1-5,9H,6-8,11H2
InChIKeyVDLZDHDZBRNNGY-UHFFFAOYSA-N
MW210.23 g/mol
LogP1.06
Rot. Bonds6

About 2-nitro-4-phenoxybutan-1-amine

2-nitro-4-phenoxybutan-1-amine (PubChem CID 54386279) has the molecular formula C10H14N2O3 and a molecular weight of 210.23 g/mol. Its IUPAC name is 2-nitro-4-phenoxybutan-1-amine.

Molecular Properties

Compound Name2-nitro-4-phenoxybutan-1-amine
PubChem CID54386279
Molecular FormulaC10H14N2O3
Molecular Weight210.23 g/mol
Exact Mass210.10
IUPAC Name2-nitro-4-phenoxybutan-1-amine
SMILESNCC(CCOc1ccccc1)[N+](=O)[O-]
InChIInChI=1S/C10H14N2O3/c11-8-9(12(13)14)6-7-15-10-4-2-1-3-5-10/h1-5,9H,6-8,11H2
InChIKeyVDLZDHDZBRNNGY-UHFFFAOYSA-N
XLogP1.06
TPSA78.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.23
LogP ≤ 51.06
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

(2S)-4-phenoxybutane-1,2-diamine
CID 131851229
3-(4-nitrophenoxy)-1-phenylpropan-1-amine
CID 173162895
2-ethoxy-4-phenoxybutan-1-amine
CID 63070117
2-(2-aminoethyl)-4-phenoxybutanoic acid
CID 104680821
1,5-diphenoxypentan-3-ol
CID 5314309
benzyl 2-amino-4-phenoxybutanoate
CID 174617727
6-phenoxy-2-phenylhexan-1-amine
CID 79015445
(1S)-1-(4-chlorophenyl)-3-phenoxypropan-1-amine
CID 51889884
1,1,1-trifluoro-5-phenoxypentan-3-amine
CID 115002824
2-phenoxyethyl 3-amino-2-methylpropanoate
CID 62671141
2-[(4-fluorophenyl)methyl]-4-phenoxybutan-1-amine
CID 62528582
4-phenoxybutan-2-yl carbamate
CID 175408222

Frequently Asked Questions

What is the IUPAC name of 2-nitro-4-phenoxybutan-1-amine?
The IUPAC name of 2-nitro-4-phenoxybutan-1-amine (CID 54386279) is 2-nitro-4-phenoxybutan-1-amine.
What is the SMILES notation for 2-nitro-4-phenoxybutan-1-amine?
The canonical SMILES for 2-nitro-4-phenoxybutan-1-amine is NCC(CCOc1ccccc1)[N+](=O)[O-].
What is the InChIKey of 2-nitro-4-phenoxybutan-1-amine?
The InChIKey is VDLZDHDZBRNNGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O3/c11-8-9(12(13)14)6-7-15-10-4-2-1-3-5-10/h1-5,9H,6-8,11H2.
What are the key properties of 2-nitro-4-phenoxybutan-1-amine?
2-nitro-4-phenoxybutan-1-amine has a molecular weight of 210.23 g/mol, XLogP of 1.06, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-4-phenoxybutan-1-amine is sourced from PubChem (CID 54386279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).