1-[4-[ethyl(1-hydroxyethyl)amino]-3-nitroanilino]ethanol

C12H19N3O4 — CID 139894094

IUPAC1-[4-[ethyl(1-hydroxyethyl)amino]-3-nitroanilino]ethanol
SMILESCCN(c1ccc(NC(C)O)cc1[N+](=O)[O-])C(C)O
InChIInChI=1S/C12H19N3O4/c1-4-14(9(3)17)11-6-5-10(13-8(2)16)7-12(11)15(18)19/h5-9,13,16-17H,4H2,1-3H3
InChIKeyIAIVUOFJYMTCMG-UHFFFAOYSA-N
MW269.30 g/mol
LogP1.51
Rot. Bonds6

About 1-[4-[ethyl(1-hydroxyethyl)amino]-3-nitroanilino]ethanol

1-[4-[ethyl(1-hydroxyethyl)amino]-3-nitroanilino]ethanol (PubChem CID 139894094) has the molecular formula C12H19N3O4 and a molecular weight of 269.30 g/mol. Its IUPAC name is 1-[4-[ethyl(1-hydroxyethyl)amino]-3-nitroanilino]ethanol.

Molecular Properties

Compound Name1-[4-[ethyl(1-hydroxyethyl)amino]-3-nitroanilino]ethanol
PubChem CID139894094
Molecular FormulaC12H19N3O4
Molecular Weight269.30 g/mol
Exact Mass269.14
IUPAC Name1-[4-[ethyl(1-hydroxyethyl)amino]-3-nitroanilino]ethanol
SMILESCCN(c1ccc(NC(C)O)cc1[N+](=O)[O-])C(C)O
InChIInChI=1S/C12H19N3O4/c1-4-14(9(3)17)11-6-5-10(13-8(2)16)7-12(11)15(18)19/h5-9,13,16-17H,4H2,1-3H3
InChIKeyIAIVUOFJYMTCMG-UHFFFAOYSA-N
XLogP1.51
TPSA98.87 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 51.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', '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

1-[4-[ethyl(1-hydroxyethyl)amino]-2-nitroanilino]ethanol
CID 67255066
1-N,1-N-dimethyl-2-N-(4-methyl-3-nitrophenyl)propane-1,2-diamine
CID 82937547
4-N-[(2S)-butan-2-yl]-2-nitrobenzene-1,4-diamine
CID 163875157
(1R)-1-[4-(diethylamino)-3-nitrophenyl]ethanol
CID 63371664
[4-[ethyl(1-methoxypropan-2-yl)amino]-3-nitrophenyl]methanol
CID 55010631
4-[2-hydroxyethyl(propan-2-yl)amino]-3-nitrobenzaldehyde
CID 54995395
2-(4-ethyl-3-nitroanilino)propanoic acid
CID 66172517
4-bromo-N-(3-methylpentan-2-yl)-3-nitroaniline
CID 79767520
4-chloro-N-(3-methylpentan-2-yl)-3-nitroaniline
CID 43719386
3-[4-(ethylamino)-3-nitroanilino]butan-1-ol
CID 70138520
N-butan-2-yl-4-nitro-3-propan-2-yloxyaniline
CID 83002356
1-[4-[ethyl(1-hydroxyethyl)amino]-2-nitroanilino]propane-1,1-diol;hydrochloride
CID 139984333

Frequently Asked Questions

What is the IUPAC name of 1-[4-[ethyl(1-hydroxyethyl)amino]-3-nitroanilino]ethanol?
The IUPAC name of 1-[4-[ethyl(1-hydroxyethyl)amino]-3-nitroanilino]ethanol (CID 139894094) is 1-[4-[ethyl(1-hydroxyethyl)amino]-3-nitroanilino]ethanol.
What is the SMILES notation for 1-[4-[ethyl(1-hydroxyethyl)amino]-3-nitroanilino]ethanol?
The canonical SMILES for 1-[4-[ethyl(1-hydroxyethyl)amino]-3-nitroanilino]ethanol is CCN(c1ccc(NC(C)O)cc1[N+](=O)[O-])C(C)O.
What is the InChIKey of 1-[4-[ethyl(1-hydroxyethyl)amino]-3-nitroanilino]ethanol?
The InChIKey is IAIVUOFJYMTCMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O4/c1-4-14(9(3)17)11-6-5-10(13-8(2)16)7-12(11)15(18)19/h5-9,13,16-17H,4H2,1-3H3.
What are the key properties of 1-[4-[ethyl(1-hydroxyethyl)amino]-3-nitroanilino]ethanol?
1-[4-[ethyl(1-hydroxyethyl)amino]-3-nitroanilino]ethanol has a molecular weight of 269.30 g/mol, XLogP of 1.51, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[ethyl(1-hydroxyethyl)amino]-3-nitroanilino]ethanol is sourced from PubChem (CID 139894094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).