3-[[3-(ethylamino)-2-nitroanilino]methyl]cyclopentan-1-ol

C14H21N3O3 — CID 106137977

IUPAC3-[[3-(ethylamino)-2-nitroanilino]methyl]cyclopentan-1-ol
SMILESCCNc1cccc(NCC2CCC(O)C2)c1[N+](=O)[O-]
InChIInChI=1S/C14H21N3O3/c1-2-15-12-4-3-5-13(14(12)17(19)20)16-9-10-6-7-11(18)8-10/h3-5,10-11,15-16,18H,2,6-9H2,1H3
InChIKeyHSKDGBYJLKRAOG-UHFFFAOYSA-N
MW279.34 g/mol
LogP2.60
Rot. Bonds6

About 3-[[3-(ethylamino)-2-nitroanilino]methyl]cyclopentan-1-ol

3-[[3-(ethylamino)-2-nitroanilino]methyl]cyclopentan-1-ol (PubChem CID 106137977) has the molecular formula C14H21N3O3 and a molecular weight of 279.34 g/mol. Its IUPAC name is 3-[[3-(ethylamino)-2-nitroanilino]methyl]cyclopentan-1-ol.

Molecular Properties

Compound Name3-[[3-(ethylamino)-2-nitroanilino]methyl]cyclopentan-1-ol
PubChem CID106137977
Molecular FormulaC14H21N3O3
Molecular Weight279.34 g/mol
Exact Mass279.16
IUPAC Name3-[[3-(ethylamino)-2-nitroanilino]methyl]cyclopentan-1-ol
SMILESCCNc1cccc(NCC2CCC(O)C2)c1[N+](=O)[O-]
InChIInChI=1S/C14H21N3O3/c1-2-15-12-4-3-5-13(14(12)17(19)20)16-9-10-6-7-11(18)8-10/h3-5,10-11,15-16,18H,2,6-9H2,1H3
InChIKeyHSKDGBYJLKRAOG-UHFFFAOYSA-N
XLogP2.60
TPSA87.43 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 52.60
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'}

Analyze 3-[[3-(ethylamino)-2-nitroanilino]methyl]cyclopentan-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(3-hydrazinyl-2-nitroanilino)methyl]cyclopentan-1-ol
CID 106138658
3-[(3-chloro-2-nitroanilino)methyl]cyclopentan-1-ol
CID 106127905
3-[(3-methylsulfonyl-2-nitroanilino)methyl]cyclopentan-1-ol
CID 103269800
3-N-(cyclopentylmethyl)-1-N-ethyl-2-nitrobenzene-1,3-diamine
CID 80784463
3-[(3-hydrazinyl-2-nitroanilino)methyl]cyclobutan-1-ol
CID 80921595
1-N,3-N-diethyl-2-nitrobenzene-1,3-diamine
CID 45118197
3-N-(cyclopropylmethyl)-1-N-methyl-2-nitrobenzene-1,3-diamine
CID 80770395
3-[(3-fluoro-2-nitroanilino)methyl]cyclobutan-1-ol
CID 66005060
N-[(4-ethylcyclohexyl)methyl]-3-hydrazinyl-2-nitroaniline
CID 80901021
1-N-ethyl-3-N-(4-ethylcyclohexyl)-2-nitrobenzene-1,3-diamine
CID 80780765
3-[[[6-(ethylamino)-3-nitro-2-pyridinyl]amino]methyl]cyclopentan-1-ol
CID 106138108
N-cyclopropyl-2-[3-(ethylamino)-2-nitroanilino]acetamide
CID 80792309

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(ethylamino)-2-nitroanilino]methyl]cyclopentan-1-ol?
The IUPAC name of 3-[[3-(ethylamino)-2-nitroanilino]methyl]cyclopentan-1-ol (CID 106137977) is 3-[[3-(ethylamino)-2-nitroanilino]methyl]cyclopentan-1-ol.
What is the SMILES notation for 3-[[3-(ethylamino)-2-nitroanilino]methyl]cyclopentan-1-ol?
The canonical SMILES for 3-[[3-(ethylamino)-2-nitroanilino]methyl]cyclopentan-1-ol is CCNc1cccc(NCC2CCC(O)C2)c1[N+](=O)[O-].
What is the InChIKey of 3-[[3-(ethylamino)-2-nitroanilino]methyl]cyclopentan-1-ol?
The InChIKey is HSKDGBYJLKRAOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3/c1-2-15-12-4-3-5-13(14(12)17(19)20)16-9-10-6-7-11(18)8-10/h3-5,10-11,15-16,18H,2,6-9H2,1H3.
What are the key properties of 3-[[3-(ethylamino)-2-nitroanilino]methyl]cyclopentan-1-ol?
3-[[3-(ethylamino)-2-nitroanilino]methyl]cyclopentan-1-ol has a molecular weight of 279.34 g/mol, XLogP of 2.60, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(ethylamino)-2-nitroanilino]methyl]cyclopentan-1-ol is sourced from PubChem (CID 106137977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).