3-(3-amino-4-nitroanilino)butan-1-ol

C10H15N3O3 — CID 106749525

IUPAC3-(3-amino-4-nitroanilino)butan-1-ol
SMILESCC(CCO)Nc1ccc([N+](=O)[O-])c(N)c1
InChIInChI=1S/C10H15N3O3/c1-7(4-5-14)12-8-2-3-10(13(15)16)9(11)6-8/h2-3,6-7,12,14H,4-5,11H2,1H3
InChIKeyFLWJCXJEGQCJSV-UHFFFAOYSA-N
MW225.25 g/mol
LogP1.36
Rot. Bonds5

About 3-(3-amino-4-nitroanilino)butan-1-ol

3-(3-amino-4-nitroanilino)butan-1-ol (PubChem CID 106749525) has the molecular formula C10H15N3O3 and a molecular weight of 225.25 g/mol. Its IUPAC name is 3-(3-amino-4-nitroanilino)butan-1-ol.

Molecular Properties

Compound Name3-(3-amino-4-nitroanilino)butan-1-ol
PubChem CID106749525
Molecular FormulaC10H15N3O3
Molecular Weight225.25 g/mol
Exact Mass225.11
IUPAC Name3-(3-amino-4-nitroanilino)butan-1-ol
SMILESCC(CCO)Nc1ccc([N+](=O)[O-])c(N)c1
InChIInChI=1S/C10H15N3O3/c1-7(4-5-14)12-8-2-3-10(13(15)16)9(11)6-8/h2-3,6-7,12,14H,4-5,11H2,1H3
InChIKeyFLWJCXJEGQCJSV-UHFFFAOYSA-N
XLogP1.36
TPSA101.42 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.25
LogP ≤ 51.36
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

4-nitro-1-N-pent-4-yn-2-ylbenzene-1,3-diamine
CID 106749601
1-N-(1-ethoxypropan-2-yl)-4-nitrobenzene-1,3-diamine
CID 106749193
3-[4-(ethylamino)-3-nitroanilino]butan-1-ol
CID 70138520
1-N-(4-methylpentyl)-4-nitrobenzene-1,3-diamine
CID 106749084
1-N-(1-cyclopropylethyl)-4-nitrobenzene-1,3-diamine
CID 106748983
2-(3-amino-4-nitroanilino)-3-phenylpropan-1-ol
CID 106749289
4-(3-methylsulfonyl-4-nitroanilino)pentan-1-ol
CID 133412343
4-N-[(2S)-butan-2-yl]-2-nitrobenzene-1,4-diamine
CID 163875157
3-(3-amino-4-nitroanilino)-2-hydroxypropanamide
CID 106174439
4-methyl-3-(3-methyl-4-nitroanilino)pentan-1-ol
CID 103696584
4-(3-amino-4-nitroanilino)-3,3-dimethylbutan-1-ol
CID 106148897
4-(4-hydroxybutan-2-ylamino)-3-nitrobenzaldehyde
CID 83187762

Frequently Asked Questions

What is the IUPAC name of 3-(3-amino-4-nitroanilino)butan-1-ol?
The IUPAC name of 3-(3-amino-4-nitroanilino)butan-1-ol (CID 106749525) is 3-(3-amino-4-nitroanilino)butan-1-ol.
What is the SMILES notation for 3-(3-amino-4-nitroanilino)butan-1-ol?
The canonical SMILES for 3-(3-amino-4-nitroanilino)butan-1-ol is CC(CCO)Nc1ccc([N+](=O)[O-])c(N)c1.
What is the InChIKey of 3-(3-amino-4-nitroanilino)butan-1-ol?
The InChIKey is FLWJCXJEGQCJSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3O3/c1-7(4-5-14)12-8-2-3-10(13(15)16)9(11)6-8/h2-3,6-7,12,14H,4-5,11H2,1H3.
What are the key properties of 3-(3-amino-4-nitroanilino)butan-1-ol?
3-(3-amino-4-nitroanilino)butan-1-ol has a molecular weight of 225.25 g/mol, XLogP of 1.36, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-amino-4-nitroanilino)butan-1-ol is sourced from PubChem (CID 106749525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).