N-[1-(3-nitro-4-propan-2-ylphenyl)ethyl]-N-propylpropan-1-amine

C17H28N2O2 — CID 54047714

IUPACN-[1-(3-nitro-4-propan-2-ylphenyl)ethyl]-N-propylpropan-1-amine
SMILESCCCN(CCC)C(C)c1ccc(C(C)C)c([N+](=O)[O-])c1
InChIInChI=1S/C17H28N2O2/c1-6-10-18(11-7-2)14(5)15-8-9-16(13(3)4)17(12-15)19(20)21/h8-9,12-14H,6-7,10-11H2,1-5H3
InChIKeyLQSHIJHRAXBYEF-UHFFFAOYSA-N
MW292.42 g/mol
LogP4.90
Rot. Bonds8

About N-[1-(3-nitro-4-propan-2-ylphenyl)ethyl]-N-propylpropan-1-amine

N-[1-(3-nitro-4-propan-2-ylphenyl)ethyl]-N-propylpropan-1-amine (PubChem CID 54047714) has the molecular formula C17H28N2O2 and a molecular weight of 292.42 g/mol. Its IUPAC name is N-[1-(3-nitro-4-propan-2-ylphenyl)ethyl]-N-propylpropan-1-amine.

Molecular Properties

Compound NameN-[1-(3-nitro-4-propan-2-ylphenyl)ethyl]-N-propylpropan-1-amine
PubChem CID54047714
Molecular FormulaC17H28N2O2
Molecular Weight292.42 g/mol
Exact Mass292.22
IUPAC NameN-[1-(3-nitro-4-propan-2-ylphenyl)ethyl]-N-propylpropan-1-amine
SMILESCCCN(CCC)C(C)c1ccc(C(C)C)c([N+](=O)[O-])c1
InChIInChI=1S/C17H28N2O2/c1-6-10-18(11-7-2)14(5)15-8-9-16(13(3)4)17(12-15)19(20)21/h8-9,12-14H,6-7,10-11H2,1-5H3
InChIKeyLQSHIJHRAXBYEF-UHFFFAOYSA-N
XLogP4.90
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.42
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

(1S)-1-[4-[methyl(propyl)amino]-3-nitrophenyl]ethanol
CID 78939538
1-[4-[methyl(propyl)amino]-3-nitrophenyl]ethanol
CID 43506171
3-nitro-4-propan-2-ylbenzenesulfonate
CID 58734670
2-nitro-1-propan-2-yl-4-(trifluoromethyl)benzene
CID 20653714
1-(2,6-dinitro-4-propan-2-yl-N-propylanilino)propan-2-ol
CID 54243892
(1R)-1-[4-(diethylamino)-3-nitrophenyl]ethanol
CID 63371664
2-nitro-4-[[propan-2-yl(propyl)amino]methyl]aniline
CID 62183436
chloro-[3-hydroxy-3-(2-nitro-4-propan-2-ylphenyl)propyl]mercury
CID 15156658
1-[4-[ethyl(2-hydroxyethyl)amino]-3-nitrophenyl]ethanol
CID 54879711
1,2-dimethyl-4-nitro-5-propan-2-ylbenzene
CID 20588165
N-methyl-3-(3-nitro-4-propan-2-ylphenyl)prop-2-en-1-amine
CID 79347779
3-methyl-2-[(3-nitro-4-propan-2-ylphenyl)methylidene]butan-1-amine
CID 79324034

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-nitro-4-propan-2-ylphenyl)ethyl]-N-propylpropan-1-amine?
The IUPAC name of N-[1-(3-nitro-4-propan-2-ylphenyl)ethyl]-N-propylpropan-1-amine (CID 54047714) is N-[1-(3-nitro-4-propan-2-ylphenyl)ethyl]-N-propylpropan-1-amine.
What is the SMILES notation for N-[1-(3-nitro-4-propan-2-ylphenyl)ethyl]-N-propylpropan-1-amine?
The canonical SMILES for N-[1-(3-nitro-4-propan-2-ylphenyl)ethyl]-N-propylpropan-1-amine is CCCN(CCC)C(C)c1ccc(C(C)C)c([N+](=O)[O-])c1.
What is the InChIKey of N-[1-(3-nitro-4-propan-2-ylphenyl)ethyl]-N-propylpropan-1-amine?
The InChIKey is LQSHIJHRAXBYEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2O2/c1-6-10-18(11-7-2)14(5)15-8-9-16(13(3)4)17(12-15)19(20)21/h8-9,12-14H,6-7,10-11H2,1-5H3.
What are the key properties of N-[1-(3-nitro-4-propan-2-ylphenyl)ethyl]-N-propylpropan-1-amine?
N-[1-(3-nitro-4-propan-2-ylphenyl)ethyl]-N-propylpropan-1-amine has a molecular weight of 292.42 g/mol, XLogP of 4.90, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-nitro-4-propan-2-ylphenyl)ethyl]-N-propylpropan-1-amine is sourced from PubChem (CID 54047714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).