4-(3-amino-5-nitroanilino)-3-methylbutan-1-ol

C11H17N3O3 — CID 80851148

IUPAC4-(3-amino-5-nitroanilino)-3-methylbutan-1-ol
SMILESCC(CCO)CNc1cc(N)cc([N+](=O)[O-])c1
InChIInChI=1S/C11H17N3O3/c1-8(2-3-15)7-13-10-4-9(12)5-11(6-10)14(16)17/h4-6,8,13,15H,2-3,7,12H2,1H3
InChIKeyXTCFELJLTJODHE-UHFFFAOYSA-N
MW239.27 g/mol
LogP1.61
Rot. Bonds6

About 4-(3-amino-5-nitroanilino)-3-methylbutan-1-ol

4-(3-amino-5-nitroanilino)-3-methylbutan-1-ol (PubChem CID 80851148) has the molecular formula C11H17N3O3 and a molecular weight of 239.27 g/mol. Its IUPAC name is 4-(3-amino-5-nitroanilino)-3-methylbutan-1-ol.

Molecular Properties

Compound Name4-(3-amino-5-nitroanilino)-3-methylbutan-1-ol
PubChem CID80851148
Molecular FormulaC11H17N3O3
Molecular Weight239.27 g/mol
Exact Mass239.13
IUPAC Name4-(3-amino-5-nitroanilino)-3-methylbutan-1-ol
SMILESCC(CCO)CNc1cc(N)cc([N+](=O)[O-])c1
InChIInChI=1S/C11H17N3O3/c1-8(2-3-15)7-13-10-4-9(12)5-11(6-10)14(16)17/h4-6,8,13,15H,2-3,7,12H2,1H3
InChIKeyXTCFELJLTJODHE-UHFFFAOYSA-N
XLogP1.61
TPSA101.42 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 51.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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

3-(3-amino-5-nitroanilino)propan-1-ol
CID 80772379
3-(3-amino-5-nitroanilino)-2-hydroxypropanamide
CID 106178890
2-[(3-amino-5-nitroanilino)methyl]-2-ethylbutan-1-ol
CID 106258424
3-N-butyl-5-nitrobenzene-1,3-diamine
CID 80785572
3-methyl-4-[(5-nitropyrimidin-2-yl)amino]butan-1-ol
CID 66107756
3-N-[2-[methyl(propan-2-yl)amino]ethyl]-5-nitrobenzene-1,3-diamine
CID 80832234
5-(3-fluoro-5-nitroanilino)-4-methylpentanoic acid
CID 82683831
3-(3-amino-5-nitroanilino)-N-methylpropanamide
CID 80819210
1-N-methyl-3-N-(2-methylbutyl)-5-nitrobenzene-1,3-diamine
CID 80832253
3-[[3-(methylamino)-5-nitroanilino]methyl]hexan-1-ol
CID 106118614
1-N-(3-methyl-5-nitrophenyl)butane-1,3-diamine
CID 112649454
3-N-[4-(dimethylamino)butan-2-yl]-5-nitrobenzene-1,3-diamine
CID 80807015

Frequently Asked Questions

What is the IUPAC name of 4-(3-amino-5-nitroanilino)-3-methylbutan-1-ol?
The IUPAC name of 4-(3-amino-5-nitroanilino)-3-methylbutan-1-ol (CID 80851148) is 4-(3-amino-5-nitroanilino)-3-methylbutan-1-ol.
What is the SMILES notation for 4-(3-amino-5-nitroanilino)-3-methylbutan-1-ol?
The canonical SMILES for 4-(3-amino-5-nitroanilino)-3-methylbutan-1-ol is CC(CCO)CNc1cc(N)cc([N+](=O)[O-])c1.
What is the InChIKey of 4-(3-amino-5-nitroanilino)-3-methylbutan-1-ol?
The InChIKey is XTCFELJLTJODHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O3/c1-8(2-3-15)7-13-10-4-9(12)5-11(6-10)14(16)17/h4-6,8,13,15H,2-3,7,12H2,1H3.
What are the key properties of 4-(3-amino-5-nitroanilino)-3-methylbutan-1-ol?
4-(3-amino-5-nitroanilino)-3-methylbutan-1-ol has a molecular weight of 239.27 g/mol, XLogP of 1.61, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-amino-5-nitroanilino)-3-methylbutan-1-ol is sourced from PubChem (CID 80851148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).