3-[[3-(ethylamino)-2-nitroanilino]methyl]pentan-3-ol

C14H23N3O3 — CID 80842998

IUPAC3-[[3-(ethylamino)-2-nitroanilino]methyl]pentan-3-ol
SMILESCCNc1cccc(NCC(O)(CC)CC)c1[N+](=O)[O-]
InChIInChI=1S/C14H23N3O3/c1-4-14(18,5-2)10-16-12-9-7-8-11(15-6-3)13(12)17(19)20/h7-9,15-16,18H,4-6,10H2,1-3H3
InChIKeyLMJGFJVAKTXDIM-UHFFFAOYSA-N
MW281.36 g/mol
LogP2.99
Rot. Bonds8

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

3-[[3-(ethylamino)-2-nitroanilino]methyl]pentan-3-ol (PubChem CID 80842998) has the molecular formula C14H23N3O3 and a molecular weight of 281.36 g/mol. Its IUPAC name is 3-[[3-(ethylamino)-2-nitroanilino]methyl]pentan-3-ol.

Molecular Properties

Compound Name3-[[3-(ethylamino)-2-nitroanilino]methyl]pentan-3-ol
PubChem CID80842998
Molecular FormulaC14H23N3O3
Molecular Weight281.36 g/mol
Exact Mass281.17
IUPAC Name3-[[3-(ethylamino)-2-nitroanilino]methyl]pentan-3-ol
SMILESCCNc1cccc(NCC(O)(CC)CC)c1[N+](=O)[O-]
InChIInChI=1S/C14H23N3O3/c1-4-14(18,5-2)10-16-12-9-7-8-11(15-6-3)13(12)17(19)20/h7-9,15-16,18H,4-6,10H2,1-3H3
InChIKeyLMJGFJVAKTXDIM-UHFFFAOYSA-N
XLogP2.99
TPSA87.43 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 52.99
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

1-N,3-N-diethyl-2-nitrobenzene-1,3-diamine
CID 45118197
1-N-ethyl-2-nitro-3-N-(2,2,2-trifluoroethyl)benzene-1,3-diamine
CID 80777995
1-[3-(ethylamino)-2-nitroanilino]-2,4-dimethylpentan-2-ol
CID 80832645
3-N-[3-(dimethylamino)-2,2-dimethylpropyl]-1-N-ethyl-2-nitrobenzene-1,3-diamine
CID 80771221
1-N-ethyl-2-nitro-3-N-(2,4,4-trimethylpentan-2-yl)benzene-1,3-diamine
CID 80790980
3-bromo-N-ethyl-2-nitroaniline
CID 119085708
2-nitro-1-N,3-N-dipropylbenzene-1,3-diamine
CID 80765798
3-N-(3-ethylpentan-3-yl)-2-nitro-1-N-propylbenzene-1,3-diamine
CID 80827036
1-[3-(ethylamino)-2-nitrophenyl]pyrrolidine-3,4-diol
CID 106674514
5-[3-(ethylamino)-2-nitroanilino]pentan-2-ol
CID 106138170
1-N,3-N,3-N-triethyl-2-nitrobenzene-1,3-diamine
CID 80766771
3-ethenyl-N-ethyl-2-nitroaniline
CID 147627108

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(ethylamino)-2-nitroanilino]methyl]pentan-3-ol?
The IUPAC name of 3-[[3-(ethylamino)-2-nitroanilino]methyl]pentan-3-ol (CID 80842998) is 3-[[3-(ethylamino)-2-nitroanilino]methyl]pentan-3-ol.
What is the SMILES notation for 3-[[3-(ethylamino)-2-nitroanilino]methyl]pentan-3-ol?
The canonical SMILES for 3-[[3-(ethylamino)-2-nitroanilino]methyl]pentan-3-ol is CCNc1cccc(NCC(O)(CC)CC)c1[N+](=O)[O-].
What is the InChIKey of 3-[[3-(ethylamino)-2-nitroanilino]methyl]pentan-3-ol?
The InChIKey is LMJGFJVAKTXDIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O3/c1-4-14(18,5-2)10-16-12-9-7-8-11(15-6-3)13(12)17(19)20/h7-9,15-16,18H,4-6,10H2,1-3H3.
What are the key properties of 3-[[3-(ethylamino)-2-nitroanilino]methyl]pentan-3-ol?
3-[[3-(ethylamino)-2-nitroanilino]methyl]pentan-3-ol has a molecular weight of 281.36 g/mol, XLogP of 2.99, 8 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]pentan-3-ol is sourced from PubChem (CID 80842998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).