2,6-bis(diethylaminomethyl)-4-nitrophenol

C16H27N3O3 — CID 14293691

IUPAC2,6-bis(diethylaminomethyl)-4-nitrophenol
SMILESCCN(CC)Cc1cc([N+](=O)[O-])cc(CN(CC)CC)c1O
InChIInChI=1S/C16H27N3O3/c1-5-17(6-2)11-13-9-15(19(21)22)10-14(16(13)20)12-18(7-3)8-4/h9-10,20H,5-8,11-12H2,1-4H3
InChIKeyMAEZIIUSIKSULB-UHFFFAOYSA-N
MW309.41 g/mol
LogP2.98
Rot. Bonds9

About 2,6-bis(diethylaminomethyl)-4-nitrophenol

2,6-bis(diethylaminomethyl)-4-nitrophenol (PubChem CID 14293691) has the molecular formula C16H27N3O3 and a molecular weight of 309.41 g/mol. Its IUPAC name is 2,6-bis(diethylaminomethyl)-4-nitrophenol.

Molecular Properties

Compound Name2,6-bis(diethylaminomethyl)-4-nitrophenol
PubChem CID14293691
Molecular FormulaC16H27N3O3
Molecular Weight309.41 g/mol
Exact Mass309.21
IUPAC Name2,6-bis(diethylaminomethyl)-4-nitrophenol
SMILESCCN(CC)Cc1cc([N+](=O)[O-])cc(CN(CC)CC)c1O
InChIInChI=1S/C16H27N3O3/c1-5-17(6-2)11-13-9-15(19(21)22)10-14(16(13)20)12-18(7-3)8-4/h9-10,20H,5-8,11-12H2,1-4H3
InChIKeyMAEZIIUSIKSULB-UHFFFAOYSA-N
XLogP2.98
TPSA69.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.41
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', '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

2-(benzylsulfanylmethyl)-6-(diethylaminomethyl)-4-nitrophenol
CID 71398914
5-(diethylaminomethyl)-7-nitro-1,2,3,4-tetrahydroquinoxaline-2,3-diol
CID 174371396
2,6-dibutyl-4-nitrophenol
CID 54366619
2,4,6-tris(diethylaminomethyl)phenol
CID 18544187
2-(diethylaminomethyl)-5-nitrobenzoic acid
CID 165390204
3-[(2-chloro-5-nitrophenyl)methyl-ethylamino]propan-1-ol
CID 115666095
1-(3-fluoro-2-hydroxy-5-nitrophenyl)butan-2-one
CID 174749401
2-[[2-(dimethylamino)ethyl-[(2-hydroxy-5-nitrophenyl)methyl]amino]methyl]-4-nitrophenol
CID 71372012
2-[(2-chloro-4-nitrophenyl)methyl-ethylamino]ethanol
CID 62021414
N-[(2-chloro-5-nitrophenyl)methyl]-N,2-diethylbutan-1-amine
CID 63479699
2,6-dimethyl-4-nitrophenol;ethane;methane
CID 143297334
N-ethyl-N-propan-2-ylpropan-2-amine;2,4,6-trinitrophenol
CID 19795399

Frequently Asked Questions

What is the IUPAC name of 2,6-bis(diethylaminomethyl)-4-nitrophenol?
The IUPAC name of 2,6-bis(diethylaminomethyl)-4-nitrophenol (CID 14293691) is 2,6-bis(diethylaminomethyl)-4-nitrophenol.
What is the SMILES notation for 2,6-bis(diethylaminomethyl)-4-nitrophenol?
The canonical SMILES for 2,6-bis(diethylaminomethyl)-4-nitrophenol is CCN(CC)Cc1cc([N+](=O)[O-])cc(CN(CC)CC)c1O.
What is the InChIKey of 2,6-bis(diethylaminomethyl)-4-nitrophenol?
The InChIKey is MAEZIIUSIKSULB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O3/c1-5-17(6-2)11-13-9-15(19(21)22)10-14(16(13)20)12-18(7-3)8-4/h9-10,20H,5-8,11-12H2,1-4H3.
What are the key properties of 2,6-bis(diethylaminomethyl)-4-nitrophenol?
2,6-bis(diethylaminomethyl)-4-nitrophenol has a molecular weight of 309.41 g/mol, XLogP of 2.98, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis(diethylaminomethyl)-4-nitrophenol is sourced from PubChem (CID 14293691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).