hydroxy-(2-hydroxypropyl)-methyl-[2-nitro-4-(propylamino)phenyl]azanium

C13H22N3O4+ — CID 19064101

IUPAChydroxy-(2-hydroxypropyl)-methyl-[2-nitro-4-(propylamino)phenyl]azanium
SMILESCCCNc1ccc([N+](C)(O)CC(C)O)c([N+](=O)[O-])c1
InChIInChI=1S/C13H22N3O4/c1-4-7-14-11-5-6-13(12(8-11)15(18)19)16(3,20)9-10(2)17/h5-6,8,10,14,17,20H,4,7,9H2,1-3H3/q+1
InChIKeyXTRVWRYAUNCOHQ-UHFFFAOYSA-N
MW284.34 g/mol
LogP2.12
Rot. Bonds7

About hydroxy-(2-hydroxypropyl)-methyl-[2-nitro-4-(propylamino)phenyl]azanium

hydroxy-(2-hydroxypropyl)-methyl-[2-nitro-4-(propylamino)phenyl]azanium (PubChem CID 19064101) has the molecular formula C13H22N3O4+ and a molecular weight of 284.34 g/mol. Its IUPAC name is hydroxy-(2-hydroxypropyl)-methyl-[2-nitro-4-(propylamino)phenyl]azanium.

Molecular Properties

Compound Namehydroxy-(2-hydroxypropyl)-methyl-[2-nitro-4-(propylamino)phenyl]azanium
PubChem CID19064101
Molecular FormulaC13H22N3O4+
Molecular Weight284.34 g/mol
Exact Mass284.16
IUPAC Namehydroxy-(2-hydroxypropyl)-methyl-[2-nitro-4-(propylamino)phenyl]azanium
SMILESCCCNc1ccc([N+](C)(O)CC(C)O)c([N+](=O)[O-])c1
InChIInChI=1S/C13H22N3O4/c1-4-7-14-11-5-6-13(12(8-11)15(18)19)16(3,20)9-10(2)17/h5-6,8,10,14,17,20H,4,7,9H2,1-3H3/q+1
InChIKeyXTRVWRYAUNCOHQ-UHFFFAOYSA-N
XLogP2.12
TPSA95.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.34
LogP ≤ 52.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

dihydroxy-(3-hydroxypropyl)-[4-(2-methylbutylamino)-2-nitrophenyl]azanium;hydrochloride
CID 19064120
N'-(4-methyl-3-nitrophenyl)-N-propylethane-1,2-diamine
CID 62911112
2-(4-fluoro-3-nitroanilino)-N-propylacetamide
CID 32897607
N-[3-nitro-4-(propylamino)phenyl]propanamide
CID 90820833
N-butyl-4-ethyl-3-nitroaniline
CID 43733217
5-(3-ethoxy-4-nitroanilino)-2-methylpentan-1-ol
CID 103858544
N-ethyl-N-methyl-2-nitro-5-(propylamino)benzenesulfonamide
CID 62142898
3-ethoxy-N-(3-methylbutyl)-4-nitroaniline
CID 63671590
1-[4-(2-hydroxyethylamino)-3-nitroanilino]propan-2-ol
CID 57222798
1-N-(4-methyl-3-nitrophenyl)butane-1,3-diamine
CID 63251626
1-(3-iodo-4-nitroanilino)pentan-3-ol
CID 113259160
4-fluoro-N-(2-methylpentyl)-3-nitroaniline
CID 43719207

Frequently Asked Questions

What is the IUPAC name of hydroxy-(2-hydroxypropyl)-methyl-[2-nitro-4-(propylamino)phenyl]azanium?
The IUPAC name of hydroxy-(2-hydroxypropyl)-methyl-[2-nitro-4-(propylamino)phenyl]azanium (CID 19064101) is hydroxy-(2-hydroxypropyl)-methyl-[2-nitro-4-(propylamino)phenyl]azanium.
What is the SMILES notation for hydroxy-(2-hydroxypropyl)-methyl-[2-nitro-4-(propylamino)phenyl]azanium?
The canonical SMILES for hydroxy-(2-hydroxypropyl)-methyl-[2-nitro-4-(propylamino)phenyl]azanium is CCCNc1ccc([N+](C)(O)CC(C)O)c([N+](=O)[O-])c1.
What is the InChIKey of hydroxy-(2-hydroxypropyl)-methyl-[2-nitro-4-(propylamino)phenyl]azanium?
The InChIKey is XTRVWRYAUNCOHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N3O4/c1-4-7-14-11-5-6-13(12(8-11)15(18)19)16(3,20)9-10(2)17/h5-6,8,10,14,17,20H,4,7,9H2,1-3H3/q+1.
What are the key properties of hydroxy-(2-hydroxypropyl)-methyl-[2-nitro-4-(propylamino)phenyl]azanium?
hydroxy-(2-hydroxypropyl)-methyl-[2-nitro-4-(propylamino)phenyl]azanium has a molecular weight of 284.34 g/mol, XLogP of 2.12, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for hydroxy-(2-hydroxypropyl)-methyl-[2-nitro-4-(propylamino)phenyl]azanium is sourced from PubChem (CID 19064101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).