3-[[3-(methylamino)-5-nitroanilino]methyl]hexan-1-ol

C14H23N3O3 — CID 106118614

IUPAC3-[[3-(methylamino)-5-nitroanilino]methyl]hexan-1-ol
SMILESCCCC(CCO)CNc1cc(NC)cc([N+](=O)[O-])c1
InChIInChI=1S/C14H23N3O3/c1-3-4-11(5-6-18)10-16-13-7-12(15-2)8-14(9-13)17(19)20/h7-9,11,15-16,18H,3-6,10H2,1-2H3
InChIKeyXMDAPQSOYLRKCX-UHFFFAOYSA-N
MW281.36 g/mol
LogP2.85
Rot. Bonds9

About 3-[[3-(methylamino)-5-nitroanilino]methyl]hexan-1-ol

3-[[3-(methylamino)-5-nitroanilino]methyl]hexan-1-ol (PubChem CID 106118614) has the molecular formula C14H23N3O3 and a molecular weight of 281.36 g/mol. Its IUPAC name is 3-[[3-(methylamino)-5-nitroanilino]methyl]hexan-1-ol.

Molecular Properties

Compound Name3-[[3-(methylamino)-5-nitroanilino]methyl]hexan-1-ol
PubChem CID106118614
Molecular FormulaC14H23N3O3
Molecular Weight281.36 g/mol
Exact Mass281.17
IUPAC Name3-[[3-(methylamino)-5-nitroanilino]methyl]hexan-1-ol
SMILESCCCC(CCO)CNc1cc(NC)cc([N+](=O)[O-])c1
InChIInChI=1S/C14H23N3O3/c1-3-4-11(5-6-18)10-16-13-7-12(15-2)8-14(9-13)17(19)20/h7-9,11,15-16,18H,3-6,10H2,1-2H3
InChIKeyXMDAPQSOYLRKCX-UHFFFAOYSA-N
XLogP2.85
TPSA87.43 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 52.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

1-N-methyl-3-N-(2-methylbutyl)-5-nitrobenzene-1,3-diamine
CID 80832253
1-N,3-N-dimethyl-5-nitrobenzene-1,3-diamine
CID 80770276
3-[[(3-bromo-5-nitro-2-pyridinyl)amino]methyl]hexan-1-ol
CID 103730038
2-[3-nitro-5-(propylamino)anilino]ethanol
CID 80766320
1-N-methyl-3-N-(4-methylpentyl)-5-nitrobenzene-1,3-diamine
CID 80831311
3-N-hexyl-1-N-methyl-5-nitrobenzene-1,3-diamine
CID 80835827
2-[2-[3-(methylamino)-5-nitroanilino]ethoxy]ethanol
CID 80827179
3-bromo-N-[2-(2-hydroxyethyl)pentyl]-5-nitrobenzamide
CID 103819803
2-methyl-1-[3-(methylamino)-5-nitroanilino]propan-2-ol
CID 80840452
4-(3-amino-5-nitroanilino)-3-methylbutan-1-ol
CID 80851148
1-N-methyl-5-nitro-3-N-(2-phenylpropyl)benzene-1,3-diamine
CID 104592594
3-[[(5-methyl-4-nitro-2-pyridinyl)amino]methyl]hexan-1-ol
CID 106115637

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(methylamino)-5-nitroanilino]methyl]hexan-1-ol?
The IUPAC name of 3-[[3-(methylamino)-5-nitroanilino]methyl]hexan-1-ol (CID 106118614) is 3-[[3-(methylamino)-5-nitroanilino]methyl]hexan-1-ol.
What is the SMILES notation for 3-[[3-(methylamino)-5-nitroanilino]methyl]hexan-1-ol?
The canonical SMILES for 3-[[3-(methylamino)-5-nitroanilino]methyl]hexan-1-ol is CCCC(CCO)CNc1cc(NC)cc([N+](=O)[O-])c1.
What is the InChIKey of 3-[[3-(methylamino)-5-nitroanilino]methyl]hexan-1-ol?
The InChIKey is XMDAPQSOYLRKCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O3/c1-3-4-11(5-6-18)10-16-13-7-12(15-2)8-14(9-13)17(19)20/h7-9,11,15-16,18H,3-6,10H2,1-2H3.
What are the key properties of 3-[[3-(methylamino)-5-nitroanilino]methyl]hexan-1-ol?
3-[[3-(methylamino)-5-nitroanilino]methyl]hexan-1-ol has a molecular weight of 281.36 g/mol, XLogP of 2.85, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(methylamino)-5-nitroanilino]methyl]hexan-1-ol is sourced from PubChem (CID 106118614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).