1-(N-ethyl-2-nitroanilino)propan-2-ol

C11H16N2O3 — CID 139729863

IUPAC1-(N-ethyl-2-nitroanilino)propan-2-ol
SMILESCCN(CC(C)O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C11H16N2O3/c1-3-12(8-9(2)14)10-6-4-5-7-11(10)13(15)16/h4-7,9,14H,3,8H2,1-2H3
InChIKeyXMNBOHRXNHKWOR-UHFFFAOYSA-N
MW224.26 g/mol
LogP1.80
Rot. Bonds5

About 1-(N-ethyl-2-nitroanilino)propan-2-ol

1-(N-ethyl-2-nitroanilino)propan-2-ol (PubChem CID 139729863) has the molecular formula C11H16N2O3 and a molecular weight of 224.26 g/mol. Its IUPAC name is 1-(N-ethyl-2-nitroanilino)propan-2-ol.

Molecular Properties

Compound Name1-(N-ethyl-2-nitroanilino)propan-2-ol
PubChem CID139729863
Molecular FormulaC11H16N2O3
Molecular Weight224.26 g/mol
Exact Mass224.12
IUPAC Name1-(N-ethyl-2-nitroanilino)propan-2-ol
SMILESCCN(CC(C)O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C11H16N2O3/c1-3-12(8-9(2)14)10-6-4-5-7-11(10)13(15)16/h4-7,9,14H,3,8H2,1-2H3
InChIKeyXMNBOHRXNHKWOR-UHFFFAOYSA-N
XLogP1.80
TPSA66.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 51.80
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

3-(N-ethyl-2-nitroanilino)propanoic acid
CID 61010889
(2S)-1-[ethyl(naphthalen-1-yl)amino]propan-2-ol
CID 103934919
2-(2-nitro-N-propylanilino)ethanol
CID 61426021
(1R)-1-[4-(diethylamino)-3-nitrophenyl]ethanol
CID 63371664
N,N-bis(methoxymethyl)-2-nitroaniline
CID 142764651
2-nitro-N,N-dioctylaniline
CID 138786720
N,N-diheptyl-2-nitroaniline
CID 139722585
3-[N-(2-methylpropyl)-2-nitroanilino]propanenitrile
CID 60661505
1-[4-[ethyl(2-methylpropyl)amino]-3-nitrophenyl]ethanone
CID 43247588
2-(N-butan-2-yl-2-nitroanilino)acetic acid
CID 60840201
3-(5-chloro-N-ethyl-2-nitroanilino)-2-methylpropanoic acid
CID 113315920
2-(2-nitro-N-propan-2-ylanilino)acetic acid
CID 60829532

Frequently Asked Questions

What is the IUPAC name of 1-(N-ethyl-2-nitroanilino)propan-2-ol?
The IUPAC name of 1-(N-ethyl-2-nitroanilino)propan-2-ol (CID 139729863) is 1-(N-ethyl-2-nitroanilino)propan-2-ol.
What is the SMILES notation for 1-(N-ethyl-2-nitroanilino)propan-2-ol?
The canonical SMILES for 1-(N-ethyl-2-nitroanilino)propan-2-ol is CCN(CC(C)O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of 1-(N-ethyl-2-nitroanilino)propan-2-ol?
The InChIKey is XMNBOHRXNHKWOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O3/c1-3-12(8-9(2)14)10-6-4-5-7-11(10)13(15)16/h4-7,9,14H,3,8H2,1-2H3.
What are the key properties of 1-(N-ethyl-2-nitroanilino)propan-2-ol?
1-(N-ethyl-2-nitroanilino)propan-2-ol has a molecular weight of 224.26 g/mol, XLogP of 1.80, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(N-ethyl-2-nitroanilino)propan-2-ol is sourced from PubChem (CID 139729863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).