1-(2,6-dinitro-4-propan-2-yl-N-propylanilino)propan-2-ol

C15H23N3O5 — CID 54243892

IUPAC1-(2,6-dinitro-4-propan-2-yl-N-propylanilino)propan-2-ol
SMILESCCCN(CC(C)O)c1c([N+](=O)[O-])cc(C(C)C)cc1[N+](=O)[O-]
InChIInChI=1S/C15H23N3O5/c1-5-6-16(9-11(4)19)15-13(17(20)21)7-12(10(2)3)8-14(15)18(22)23/h7-8,10-11,19H,5-6,9H2,1-4H3
InChIKeyQRWYGJDRMYERTL-UHFFFAOYSA-N
MW325.37 g/mol
LogP3.22
Rot. Bonds8

About 1-(2,6-dinitro-4-propan-2-yl-N-propylanilino)propan-2-ol

1-(2,6-dinitro-4-propan-2-yl-N-propylanilino)propan-2-ol (PubChem CID 54243892) has the molecular formula C15H23N3O5 and a molecular weight of 325.37 g/mol. Its IUPAC name is 1-(2,6-dinitro-4-propan-2-yl-N-propylanilino)propan-2-ol.

Molecular Properties

Compound Name1-(2,6-dinitro-4-propan-2-yl-N-propylanilino)propan-2-ol
PubChem CID54243892
Molecular FormulaC15H23N3O5
Molecular Weight325.37 g/mol
Exact Mass325.16
IUPAC Name1-(2,6-dinitro-4-propan-2-yl-N-propylanilino)propan-2-ol
SMILESCCCN(CC(C)O)c1c([N+](=O)[O-])cc(C(C)C)cc1[N+](=O)[O-]
InChIInChI=1S/C15H23N3O5/c1-5-6-16(9-11(4)19)15-13(17(20)21)7-12(10(2)3)8-14(15)18(22)23/h7-8,10-11,19H,5-6,9H2,1-4H3
InChIKeyQRWYGJDRMYERTL-UHFFFAOYSA-N
XLogP3.22
TPSA109.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.37
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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
2,6-dinitro-N,N-dipropyl-4-(trifluoromethyl)aniline
CID 5569
1-[4-[cyclopropylmethyl(propyl)amino]-3-nitrophenyl]ethanol
CID 61445178
1-(N-ethyl-2-nitroanilino)propan-2-ol
CID 139729863
2-(dipropylamino)-1,3-dinitro-5-(sulfinatoamino)benzene
CID 54538994
tert-butyl 4-(dipropylamino)-3,5-dinitrobenzoate
CID 21274278
N-[1-(3-nitro-4-propan-2-ylphenyl)ethyl]-N-propylpropan-1-amine
CID 54047714
methyl N-[4-[ethyl(propyl)amino]-3,5-dinitrophenyl]sulfonyl-N-methylcarbamate
CID 54212165
(1R)-1-[4-(diethylamino)-3-nitrophenyl]ethanol
CID 63371664
1-[4-[methyl(pentan-2-yl)amino]-3-nitrophenyl]ethanol
CID 43572330
methyl N-[4-(dipropylamino)-3,5-dinitrophenyl]sulfonyl-N-propylcarbamate
CID 54572253

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dinitro-4-propan-2-yl-N-propylanilino)propan-2-ol?
The IUPAC name of 1-(2,6-dinitro-4-propan-2-yl-N-propylanilino)propan-2-ol (CID 54243892) is 1-(2,6-dinitro-4-propan-2-yl-N-propylanilino)propan-2-ol.
What is the SMILES notation for 1-(2,6-dinitro-4-propan-2-yl-N-propylanilino)propan-2-ol?
The canonical SMILES for 1-(2,6-dinitro-4-propan-2-yl-N-propylanilino)propan-2-ol is CCCN(CC(C)O)c1c([N+](=O)[O-])cc(C(C)C)cc1[N+](=O)[O-].
What is the InChIKey of 1-(2,6-dinitro-4-propan-2-yl-N-propylanilino)propan-2-ol?
The InChIKey is QRWYGJDRMYERTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O5/c1-5-6-16(9-11(4)19)15-13(17(20)21)7-12(10(2)3)8-14(15)18(22)23/h7-8,10-11,19H,5-6,9H2,1-4H3.
What are the key properties of 1-(2,6-dinitro-4-propan-2-yl-N-propylanilino)propan-2-ol?
1-(2,6-dinitro-4-propan-2-yl-N-propylanilino)propan-2-ol has a molecular weight of 325.37 g/mol, XLogP of 3.22, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dinitro-4-propan-2-yl-N-propylanilino)propan-2-ol is sourced from PubChem (CID 54243892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).