(2S,4S)-2-ethyl-4-methyl-6-(4-nitrophenoxy)hexan-1-amine

C15H24N2O3 — CID 151939867

IUPAC(2S,4S)-2-ethyl-4-methyl-6-(4-nitrophenoxy)hexan-1-amine
SMILESCCC(CN)C[C@H](C)CCOc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H24N2O3/c1-3-13(11-16)10-12(2)8-9-20-15-6-4-14(5-7-15)17(18)19/h4-7,12-13H,3,8-11,16H2,1-2H3/t12-,13?/m1/s1
InChIKeyTUKUHGCARUPSOL-PZORYLMUSA-N
MW280.37 g/mol
LogP3.37
Rot. Bonds9

About (2S,4S)-2-ethyl-4-methyl-6-(4-nitrophenoxy)hexan-1-amine

(2S,4S)-2-ethyl-4-methyl-6-(4-nitrophenoxy)hexan-1-amine (PubChem CID 151939867) has the molecular formula C15H24N2O3 and a molecular weight of 280.37 g/mol. Its IUPAC name is (2S,4S)-2-ethyl-4-methyl-6-(4-nitrophenoxy)hexan-1-amine.

Molecular Properties

Compound Name(2S,4S)-2-ethyl-4-methyl-6-(4-nitrophenoxy)hexan-1-amine
PubChem CID151939867
Molecular FormulaC15H24N2O3
Molecular Weight280.37 g/mol
Exact Mass280.18
IUPAC Name(2S,4S)-2-ethyl-4-methyl-6-(4-nitrophenoxy)hexan-1-amine
SMILESCCC(CN)C[C@H](C)CCOc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H24N2O3/c1-3-13(11-16)10-12(2)8-9-20-15-6-4-14(5-7-15)17(18)19/h4-7,12-13H,3,8-11,16H2,1-2H3/t12-,13?/m1/s1
InChIKeyTUKUHGCARUPSOL-PZORYLMUSA-N
XLogP3.37
TPSA78.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.37
LogP ≤ 53.37
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

(3S)-3-(aminomethyl)-5-methyl-7-(4-nitrophenoxy)heptanoic acid
CID 57080171
ethyl 2-amino-4-(4-nitrophenoxy)butanoate
CID 63039415
2-methyl-N-[2-(4-nitrophenoxy)ethyl]butan-1-amine
CID 62692225
[4-(3-methylbutoxy)phenyl]-(4-nitrophenyl)diazene
CID 177395808
(2R)-N-[2-(4-nitrophenoxy)ethyl]butan-2-amine
CID 2182561
[(2R)-butan-2-yl]-[2-(4-nitrophenoxy)ethyl]azanium
CID 2182560
1-[2-(bromomethyl)butoxy]-4-nitrobenzene
CID 64994794
4-methyl-N-[2-(4-nitrophenoxy)ethyl]pentan-2-amine
CID 54915420
2-ethyl-N-[2-(4-nitrophenoxy)ethyl]hexan-1-amine
CID 107820074
3-(4-nitrophenoxy)-1-phenylpropan-1-amine
CID 173162895
2-methyl-N-[2-(4-nitrophenoxy)ethyl]pentan-3-amine
CID 61469674
1-nitro-4-octadecoxybenzene
CID 4258205

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-2-ethyl-4-methyl-6-(4-nitrophenoxy)hexan-1-amine?
The IUPAC name of (2S,4S)-2-ethyl-4-methyl-6-(4-nitrophenoxy)hexan-1-amine (CID 151939867) is (2S,4S)-2-ethyl-4-methyl-6-(4-nitrophenoxy)hexan-1-amine.
What is the SMILES notation for (2S,4S)-2-ethyl-4-methyl-6-(4-nitrophenoxy)hexan-1-amine?
The canonical SMILES for (2S,4S)-2-ethyl-4-methyl-6-(4-nitrophenoxy)hexan-1-amine is CCC(CN)C[C@H](C)CCOc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (2S,4S)-2-ethyl-4-methyl-6-(4-nitrophenoxy)hexan-1-amine?
The InChIKey is TUKUHGCARUPSOL-PZORYLMUSA-N. The full InChI is InChI=1S/C15H24N2O3/c1-3-13(11-16)10-12(2)8-9-20-15-6-4-14(5-7-15)17(18)19/h4-7,12-13H,3,8-11,16H2,1-2H3/t12-,13?/m1/s1.
What are the key properties of (2S,4S)-2-ethyl-4-methyl-6-(4-nitrophenoxy)hexan-1-amine?
(2S,4S)-2-ethyl-4-methyl-6-(4-nitrophenoxy)hexan-1-amine has a molecular weight of 280.37 g/mol, XLogP of 3.37, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-2-ethyl-4-methyl-6-(4-nitrophenoxy)hexan-1-amine is sourced from PubChem (CID 151939867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).