(2R)-N-[2-(4-nitrophenoxy)ethyl]butan-2-amine

C12H18N2O3 — CID 2182561

IUPAC(2R)-N-[2-(4-nitrophenoxy)ethyl]butan-2-amine
SMILESCC[C@@H](C)NCCOc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H18N2O3/c1-3-10(2)13-8-9-17-12-6-4-11(5-7-12)14(15)16/h4-7,10,13H,3,8-9H2,1-2H3/t10-/m1/s1
InChIKeyGEIDTAPRRNMISM-SNVBAGLBSA-N
MW238.29 g/mol
LogP2.36
Rot. Bonds7

About (2R)-N-[2-(4-nitrophenoxy)ethyl]butan-2-amine

(2R)-N-[2-(4-nitrophenoxy)ethyl]butan-2-amine (PubChem CID 2182561) has the molecular formula C12H18N2O3 and a molecular weight of 238.29 g/mol. Its IUPAC name is (2R)-N-[2-(4-nitrophenoxy)ethyl]butan-2-amine.

Molecular Properties

Compound Name(2R)-N-[2-(4-nitrophenoxy)ethyl]butan-2-amine
PubChem CID2182561
Molecular FormulaC12H18N2O3
Molecular Weight238.29 g/mol
Exact Mass238.13
IUPAC Name(2R)-N-[2-(4-nitrophenoxy)ethyl]butan-2-amine
SMILESCC[C@@H](C)NCCOc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H18N2O3/c1-3-10(2)13-8-9-17-12-6-4-11(5-7-12)14(15)16/h4-7,10,13H,3,8-9H2,1-2H3/t10-/m1/s1
InChIKeyGEIDTAPRRNMISM-SNVBAGLBSA-N
XLogP2.36
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

4-methyl-N-[2-(4-nitrophenoxy)ethyl]pentan-2-amine
CID 54915420
2-methyl-N-[2-(4-nitrophenoxy)ethyl]pentan-3-amine
CID 61469674
1-methylsulfonyl-N-[2-(4-nitrophenoxy)ethyl]propan-2-amine
CID 64631837
2-methyl-N-[2-(4-nitrophenoxy)ethyl]butan-1-amine
CID 62692225
N-[2-(4-ethylphenoxy)ethyl]butan-2-amine
CID 54802109
N-[2-(4-nitrophenoxy)ethyl]propan-1-amine;hydrochloride
CID 70552691
2-methylsulfanyl-3-[2-(4-nitrophenoxy)ethylamino]butan-1-ol
CID 106160895
N-[2-(3-methyl-4-nitrophenoxy)ethyl]butan-2-amine;oxalic acid
CID 2936120
N-butan-2-yl-2-(4-nitrophenoxy)acetamide
CID 4810367
N-[2-(4-phenoxyphenoxy)ethyl]butan-2-amine
CID 63504622
N-[2-(4-propylphenoxy)ethyl]butan-2-amine
CID 62584206
[(2R)-butan-2-yl]-[2-(4-nitrophenoxy)ethyl]azanium
CID 2182560

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[2-(4-nitrophenoxy)ethyl]butan-2-amine?
The IUPAC name of (2R)-N-[2-(4-nitrophenoxy)ethyl]butan-2-amine (CID 2182561) is (2R)-N-[2-(4-nitrophenoxy)ethyl]butan-2-amine.
What is the SMILES notation for (2R)-N-[2-(4-nitrophenoxy)ethyl]butan-2-amine?
The canonical SMILES for (2R)-N-[2-(4-nitrophenoxy)ethyl]butan-2-amine is CC[C@@H](C)NCCOc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (2R)-N-[2-(4-nitrophenoxy)ethyl]butan-2-amine?
The InChIKey is GEIDTAPRRNMISM-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H18N2O3/c1-3-10(2)13-8-9-17-12-6-4-11(5-7-12)14(15)16/h4-7,10,13H,3,8-9H2,1-2H3/t10-/m1/s1.
What are the key properties of (2R)-N-[2-(4-nitrophenoxy)ethyl]butan-2-amine?
(2R)-N-[2-(4-nitrophenoxy)ethyl]butan-2-amine has a molecular weight of 238.29 g/mol, XLogP of 2.36, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[2-(4-nitrophenoxy)ethyl]butan-2-amine is sourced from PubChem (CID 2182561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).