1-(2,4-dinitro-N-propylanilino)-3-methylbutane-2,3-diol

C14H21N3O6 — CID 11616840

IUPAC1-(2,4-dinitro-N-propylanilino)-3-methylbutane-2,3-diol
SMILESCCCN(CC(O)C(C)(C)O)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C14H21N3O6/c1-4-7-15(9-13(18)14(2,3)19)11-6-5-10(16(20)21)8-12(11)17(22)23/h5-6,8,13,18-19H,4,7,9H2,1-3H3
InChIKeyTUMQQXGUAKHKSH-UHFFFAOYSA-N
MW327.34 g/mol
LogP1.85
Rot. Bonds8

About 1-(2,4-dinitro-N-propylanilino)-3-methylbutane-2,3-diol

1-(2,4-dinitro-N-propylanilino)-3-methylbutane-2,3-diol (PubChem CID 11616840) has the molecular formula C14H21N3O6 and a molecular weight of 327.34 g/mol. Its IUPAC name is 1-(2,4-dinitro-N-propylanilino)-3-methylbutane-2,3-diol.

Molecular Properties

Compound Name1-(2,4-dinitro-N-propylanilino)-3-methylbutane-2,3-diol
PubChem CID11616840
Molecular FormulaC14H21N3O6
Molecular Weight327.34 g/mol
Exact Mass327.14
IUPAC Name1-(2,4-dinitro-N-propylanilino)-3-methylbutane-2,3-diol
SMILESCCCN(CC(O)C(C)(C)O)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C14H21N3O6/c1-4-7-15(9-13(18)14(2,3)19)11-6-5-10(16(20)21)8-12(11)17(22)23/h5-6,8,13,18-19H,4,7,9H2,1-3H3
InChIKeyTUMQQXGUAKHKSH-UHFFFAOYSA-N
XLogP1.85
TPSA129.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.34
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', '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

2-(2,4-dinitro-N-propylanilino)ethanol
CID 61425574
N-ethyl-2,4-dinitro-N-propylaniline;yttrium
CID 59325886
N,N-dibutyl-2,4-dinitroaniline
CID 15758071
[2-(dipropylamino)-5-nitrophenyl]methanol
CID 28963458
4-[ethyl(propyl)amino]-3-nitrobenzoic acid
CID 43268917
2-(N-methyl-2,4-dinitroanilino)acetate
CID 7099160
N-(2,4-dinitrophenyl)butanehydrazide
CID 132775513
1-[4-[cyclopropylmethyl(propyl)amino]-3-nitrophenyl]ethanol
CID 61445178
1-(N-methyl-2,4-dinitroanilino)-3-[4-(trifluoromethyl)phenoxy]propan-2-ol
CID 60524049
1-(2,4-dinitrophenyl)-4,4-dimethylpentan-3-ol
CID 66223299
1-(4-chloro-N-ethyl-2-nitroanilino)-2-methylpropan-2-ol
CID 79389494
(1S)-1-[4-[methyl(propyl)amino]-3-nitrophenyl]ethanol
CID 78939538

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dinitro-N-propylanilino)-3-methylbutane-2,3-diol?
The IUPAC name of 1-(2,4-dinitro-N-propylanilino)-3-methylbutane-2,3-diol (CID 11616840) is 1-(2,4-dinitro-N-propylanilino)-3-methylbutane-2,3-diol.
What is the SMILES notation for 1-(2,4-dinitro-N-propylanilino)-3-methylbutane-2,3-diol?
The canonical SMILES for 1-(2,4-dinitro-N-propylanilino)-3-methylbutane-2,3-diol is CCCN(CC(O)C(C)(C)O)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of 1-(2,4-dinitro-N-propylanilino)-3-methylbutane-2,3-diol?
The InChIKey is TUMQQXGUAKHKSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O6/c1-4-7-15(9-13(18)14(2,3)19)11-6-5-10(16(20)21)8-12(11)17(22)23/h5-6,8,13,18-19H,4,7,9H2,1-3H3.
What are the key properties of 1-(2,4-dinitro-N-propylanilino)-3-methylbutane-2,3-diol?
1-(2,4-dinitro-N-propylanilino)-3-methylbutane-2,3-diol has a molecular weight of 327.34 g/mol, XLogP of 1.85, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dinitro-N-propylanilino)-3-methylbutane-2,3-diol is sourced from PubChem (CID 11616840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).