3-(N-ethyl-4-methyl-3-nitroanilino)propan-1-ol

C12H18N2O3 — CID 113468956

IUPAC3-(N-ethyl-4-methyl-3-nitroanilino)propan-1-ol
SMILESCCN(CCCO)c1ccc(C)c([N+](=O)[O-])c1
InChIInChI=1S/C12H18N2O3/c1-3-13(7-4-8-15)11-6-5-10(2)12(9-11)14(16)17/h5-6,9,15H,3-4,7-8H2,1-2H3
InChIKeyPEPDXUVKLCNIEQ-UHFFFAOYSA-N
MW238.29 g/mol
LogP2.11
Rot. Bonds6

About 3-(N-ethyl-4-methyl-3-nitroanilino)propan-1-ol

3-(N-ethyl-4-methyl-3-nitroanilino)propan-1-ol (PubChem CID 113468956) has the molecular formula C12H18N2O3 and a molecular weight of 238.29 g/mol. Its IUPAC name is 3-(N-ethyl-4-methyl-3-nitroanilino)propan-1-ol.

Molecular Properties

Compound Name3-(N-ethyl-4-methyl-3-nitroanilino)propan-1-ol
PubChem CID113468956
Molecular FormulaC12H18N2O3
Molecular Weight238.29 g/mol
Exact Mass238.13
IUPAC Name3-(N-ethyl-4-methyl-3-nitroanilino)propan-1-ol
SMILESCCN(CCCO)c1ccc(C)c([N+](=O)[O-])c1
InChIInChI=1S/C12H18N2O3/c1-3-13(7-4-8-15)11-6-5-10(2)12(9-11)14(16)17/h5-6,9,15H,3-4,7-8H2,1-2H3
InChIKeyPEPDXUVKLCNIEQ-UHFFFAOYSA-N
XLogP2.11
TPSA66.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

2-(4-methyl-3-nitro-N-propylanilino)ethanol
CID 62911117
methyl 3-(N-ethyl-4-methyl-3-nitroanilino)propanoate
CID 62911658
1-[4-[ethyl(2-hydroxyethyl)amino]-2-nitrophenyl]ethanone
CID 104529568
2-[4-[[4-[bis(2-hydroxyethyl)amino]-N-(2-hydroxyethyl)-2-nitroanilino]-(2-hydroxyethyl)amino]-N-ethyl-3-nitroanilino]ethanol
CID 57034784
N-butyl-N-ethyl-3-iodo-4-nitroaniline
CID 106493796
4-[butyl(ethyl)amino]-2-nitrobenzoic acid
CID 113419608
N'-ethyl-N'-(3-methyl-4-nitrophenyl)ethane-1,2-diamine
CID 114900637
methyl 2-(4-methyl-3-nitro-N-propylanilino)acetate
CID 62911973
1-[5-[butyl(ethyl)amino]-2-nitrophenyl]ethanone
CID 104613480
methyl 3-(N-ethyl-3-methyl-4-nitroanilino)propanoate
CID 62005722
N-[[4-(diethylamino)phenyl]methyl]-4-methyl-3-nitrobenzamide
CID 100583736
2,2-dimethyl-N'-(4-methyl-3-nitrophenyl)-N'-propylpropane-1,3-diamine
CID 79662040

Frequently Asked Questions

What is the IUPAC name of 3-(N-ethyl-4-methyl-3-nitroanilino)propan-1-ol?
The IUPAC name of 3-(N-ethyl-4-methyl-3-nitroanilino)propan-1-ol (CID 113468956) is 3-(N-ethyl-4-methyl-3-nitroanilino)propan-1-ol.
What is the SMILES notation for 3-(N-ethyl-4-methyl-3-nitroanilino)propan-1-ol?
The canonical SMILES for 3-(N-ethyl-4-methyl-3-nitroanilino)propan-1-ol is CCN(CCCO)c1ccc(C)c([N+](=O)[O-])c1.
What is the InChIKey of 3-(N-ethyl-4-methyl-3-nitroanilino)propan-1-ol?
The InChIKey is PEPDXUVKLCNIEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3/c1-3-13(7-4-8-15)11-6-5-10(2)12(9-11)14(16)17/h5-6,9,15H,3-4,7-8H2,1-2H3.
What are the key properties of 3-(N-ethyl-4-methyl-3-nitroanilino)propan-1-ol?
3-(N-ethyl-4-methyl-3-nitroanilino)propan-1-ol has a molecular weight of 238.29 g/mol, XLogP of 2.11, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(N-ethyl-4-methyl-3-nitroanilino)propan-1-ol is sourced from PubChem (CID 113468956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).