dihydroxy-(3-hydroxypropyl)-[4-(2-methylbutylamino)-2-nitrophenyl]azanium;hydrochloride

C14H25ClN3O5+ — CID 19064120

IUPACdihydroxy-(3-hydroxypropyl)-[4-(2-methylbutylamino)-2-nitrophenyl]azanium;hydrochloride
SMILESCCC(C)CNc1ccc([N+](O)(O)CCCO)c([N+](=O)[O-])c1.Cl
InChIInChI=1S/C14H24N3O5.ClH/c1-3-11(2)10-15-12-5-6-14(13(9-12)16(19)20)17(21,22)7-4-8-18;/h5-6,9,11,15,18,21-22H,3-4,7-8,10H2,1-2H3;1H/q+1;
InChIKeyRYJXDRLATOKVPM-UHFFFAOYSA-N
MW350.82 g/mol
LogP2.94
Rot. Bonds9

About dihydroxy-(3-hydroxypropyl)-[4-(2-methylbutylamino)-2-nitrophenyl]azanium;hydrochloride

dihydroxy-(3-hydroxypropyl)-[4-(2-methylbutylamino)-2-nitrophenyl]azanium;hydrochloride (PubChem CID 19064120) has the molecular formula C14H25ClN3O5+ and a molecular weight of 350.82 g/mol. Its IUPAC name is dihydroxy-(3-hydroxypropyl)-[4-(2-methylbutylamino)-2-nitrophenyl]azanium;hydrochloride.

Molecular Properties

Compound Namedihydroxy-(3-hydroxypropyl)-[4-(2-methylbutylamino)-2-nitrophenyl]azanium;hydrochloride
PubChem CID19064120
Molecular FormulaC14H25ClN3O5+
Molecular Weight350.82 g/mol
Exact Mass350.15
IUPAC Namedihydroxy-(3-hydroxypropyl)-[4-(2-methylbutylamino)-2-nitrophenyl]azanium;hydrochloride
SMILESCCC(C)CNc1ccc([N+](O)(O)CCCO)c([N+](=O)[O-])c1.Cl
InChIInChI=1S/C14H24N3O5.ClH/c1-3-11(2)10-15-12-5-6-14(13(9-12)16(19)20)17(21,22)7-4-8-18;/h5-6,9,11,15,18,21-22H,3-4,7-8,10H2,1-2H3;1H/q+1;
InChIKeyRYJXDRLATOKVPM-UHFFFAOYSA-N
XLogP2.94
TPSA115.86 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.82
LogP ≤ 52.94
H-Bond Donors ≤ 54
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'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

4-fluoro-N-(2-methylbutyl)-3-nitroaniline
CID 43719224
hydroxy-(2-hydroxypropyl)-methyl-[2-nitro-4-(propylamino)phenyl]azanium
CID 19064101
1-[4-(2-hydroxyethylamino)-3-nitroanilino]propan-2-ol
CID 57222798
4-fluoro-N-(2-methylpentyl)-3-nitroaniline
CID 43719207
4-chloro-N-(2,4-dimethylpentyl)-3-nitroaniline
CID 114200576
3-methyl-4-[4-nitro-3-(trifluoromethyl)anilino]butan-1-ol
CID 66107941
5-[[(2R,4S)-4-hydroxy-2-methylpentyl]amino]-2-nitrobenzonitrile
CID 97309114
N-(2-methylbutyl)-2-nitroaniline
CID 43718114
2-methyl-N-(2-methylbutyl)-6-nitroaniline
CID 115551443
5-(3-ethoxy-4-nitroanilino)-2-methylpentan-1-ol
CID 103858544
3-(4-methyl-3-nitroanilino)propane-1,2-diol
CID 66176067
5-methyl-N-(2-methylbutyl)-2-nitrobenzamide
CID 117062719

Frequently Asked Questions

What is the IUPAC name of dihydroxy-(3-hydroxypropyl)-[4-(2-methylbutylamino)-2-nitrophenyl]azanium;hydrochloride?
The IUPAC name of dihydroxy-(3-hydroxypropyl)-[4-(2-methylbutylamino)-2-nitrophenyl]azanium;hydrochloride (CID 19064120) is dihydroxy-(3-hydroxypropyl)-[4-(2-methylbutylamino)-2-nitrophenyl]azanium;hydrochloride.
What is the SMILES notation for dihydroxy-(3-hydroxypropyl)-[4-(2-methylbutylamino)-2-nitrophenyl]azanium;hydrochloride?
The canonical SMILES for dihydroxy-(3-hydroxypropyl)-[4-(2-methylbutylamino)-2-nitrophenyl]azanium;hydrochloride is CCC(C)CNc1ccc([N+](O)(O)CCCO)c([N+](=O)[O-])c1.Cl.
What is the InChIKey of dihydroxy-(3-hydroxypropyl)-[4-(2-methylbutylamino)-2-nitrophenyl]azanium;hydrochloride?
The InChIKey is RYJXDRLATOKVPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N3O5.ClH/c1-3-11(2)10-15-12-5-6-14(13(9-12)16(19)20)17(21,22)7-4-8-18;/h5-6,9,11,15,18,21-22H,3-4,7-8,10H2,1-2H3;1H/q+1;.
What are the key properties of dihydroxy-(3-hydroxypropyl)-[4-(2-methylbutylamino)-2-nitrophenyl]azanium;hydrochloride?
dihydroxy-(3-hydroxypropyl)-[4-(2-methylbutylamino)-2-nitrophenyl]azanium;hydrochloride has a molecular weight of 350.82 g/mol, XLogP of 2.94, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dihydroxy-(3-hydroxypropyl)-[4-(2-methylbutylamino)-2-nitrophenyl]azanium;hydrochloride is sourced from PubChem (CID 19064120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).