3-[4-(ethylamino)-3-nitroanilino]butan-1-ol

C12H19N3O3 — CID 70138520

IUPAC3-[4-(ethylamino)-3-nitroanilino]butan-1-ol
SMILESCCNc1ccc(NC(C)CCO)cc1[N+](=O)[O-]
InChIInChI=1S/C12H19N3O3/c1-3-13-11-5-4-10(8-12(11)15(17)18)14-9(2)6-7-16/h4-5,8-9,13-14,16H,3,6-7H2,1-2H3
InChIKeyNMZMSHFSONFULM-UHFFFAOYSA-N
MW253.30 g/mol
LogP2.21
Rot. Bonds7

About 3-[4-(ethylamino)-3-nitroanilino]butan-1-ol

3-[4-(ethylamino)-3-nitroanilino]butan-1-ol (PubChem CID 70138520) has the molecular formula C12H19N3O3 and a molecular weight of 253.30 g/mol. Its IUPAC name is 3-[4-(ethylamino)-3-nitroanilino]butan-1-ol.

Molecular Properties

Compound Name3-[4-(ethylamino)-3-nitroanilino]butan-1-ol
PubChem CID70138520
Molecular FormulaC12H19N3O3
Molecular Weight253.30 g/mol
Exact Mass253.14
IUPAC Name3-[4-(ethylamino)-3-nitroanilino]butan-1-ol
SMILESCCNc1ccc(NC(C)CCO)cc1[N+](=O)[O-]
InChIInChI=1S/C12H19N3O3/c1-3-13-11-5-4-10(8-12(11)15(17)18)14-9(2)6-7-16/h4-5,8-9,13-14,16H,3,6-7H2,1-2H3
InChIKeyNMZMSHFSONFULM-UHFFFAOYSA-N
XLogP2.21
TPSA87.43 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 52.21
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

3-(3-amino-4-nitroanilino)butan-1-ol
CID 106749525
4-(4-hydroxybutan-2-ylamino)-3-nitrobenzaldehyde
CID 83187762
4-(4-hydroxybutan-2-ylamino)-N-methyl-3-nitrobenzamide
CID 78997172
1-[4-(2-hydroxyethylamino)-3-nitroanilino]propan-2-ol
CID 57222798
4-(3-methylsulfonyl-4-nitroanilino)pentan-1-ol
CID 133412343
4-(ethylamino)-N-hexan-2-yl-3-nitrobenzamide
CID 62200101
4-methyl-3-(3-methyl-4-nitroanilino)pentan-1-ol
CID 103696584
3-[[4-(ethylamino)-3-nitrophenyl]methyl-propan-2-ylamino]propan-1-ol
CID 62209172
4-(ethylamino)-N-(2-hydroxypropyl)-N-methyl-3-nitrobenzenesulfonamide
CID 62337410
4-N-[(2S)-butan-2-yl]-2-nitrobenzene-1,4-diamine
CID 163875157
3-(2,4-dinitroanilino)-4-methylpentan-1-ol
CID 103696574
1-N,3-N-diethyl-4-nitrobenzene-1,3-diamine
CID 57469469

Frequently Asked Questions

What is the IUPAC name of 3-[4-(ethylamino)-3-nitroanilino]butan-1-ol?
The IUPAC name of 3-[4-(ethylamino)-3-nitroanilino]butan-1-ol (CID 70138520) is 3-[4-(ethylamino)-3-nitroanilino]butan-1-ol.
What is the SMILES notation for 3-[4-(ethylamino)-3-nitroanilino]butan-1-ol?
The canonical SMILES for 3-[4-(ethylamino)-3-nitroanilino]butan-1-ol is CCNc1ccc(NC(C)CCO)cc1[N+](=O)[O-].
What is the InChIKey of 3-[4-(ethylamino)-3-nitroanilino]butan-1-ol?
The InChIKey is NMZMSHFSONFULM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O3/c1-3-13-11-5-4-10(8-12(11)15(17)18)14-9(2)6-7-16/h4-5,8-9,13-14,16H,3,6-7H2,1-2H3.
What are the key properties of 3-[4-(ethylamino)-3-nitroanilino]butan-1-ol?
3-[4-(ethylamino)-3-nitroanilino]butan-1-ol has a molecular weight of 253.30 g/mol, XLogP of 2.21, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(ethylamino)-3-nitroanilino]butan-1-ol is sourced from PubChem (CID 70138520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).