2-(benzylsulfanylmethyl)-6-(diethylaminomethyl)-4-nitrophenol

C19H24N2O3S — CID 71398914

IUPAC2-(benzylsulfanylmethyl)-6-(diethylaminomethyl)-4-nitrophenol
SMILESCCN(CC)Cc1cc([N+](=O)[O-])cc(CSCc2ccccc2)c1O
InChIInChI=1S/C19H24N2O3S/c1-3-20(4-2)12-16-10-18(21(23)24)11-17(19(16)22)14-25-13-15-8-6-5-7-9-15/h5-11,22H,3-4,12-14H2,1-2H3
InChIKeyUWWQTPAGMABNIU-UHFFFAOYSA-N
MW360.48 g/mol
LogP4.58
Rot. Bonds9

About 2-(benzylsulfanylmethyl)-6-(diethylaminomethyl)-4-nitrophenol

2-(benzylsulfanylmethyl)-6-(diethylaminomethyl)-4-nitrophenol (PubChem CID 71398914) has the molecular formula C19H24N2O3S and a molecular weight of 360.48 g/mol. Its IUPAC name is 2-(benzylsulfanylmethyl)-6-(diethylaminomethyl)-4-nitrophenol.

Molecular Properties

Compound Name2-(benzylsulfanylmethyl)-6-(diethylaminomethyl)-4-nitrophenol
PubChem CID71398914
Molecular FormulaC19H24N2O3S
Molecular Weight360.48 g/mol
Exact Mass360.15
IUPAC Name2-(benzylsulfanylmethyl)-6-(diethylaminomethyl)-4-nitrophenol
SMILESCCN(CC)Cc1cc([N+](=O)[O-])cc(CSCc2ccccc2)c1O
InChIInChI=1S/C19H24N2O3S/c1-3-20(4-2)12-16-10-18(21(23)24)11-17(19(16)22)14-25-13-15-8-6-5-7-9-15/h5-11,22H,3-4,12-14H2,1-2H3
InChIKeyUWWQTPAGMABNIU-UHFFFAOYSA-N
XLogP4.58
TPSA66.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.48
LogP ≤ 54.58
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

2,6-bis(diethylaminomethyl)-4-nitrophenol
CID 14293691
2-(diethylaminomethyl)-5-nitrobenzoic acid
CID 165390204
2,4,6-tris(diethylaminomethyl)phenol
CID 18544187
N,N-dibenzyl-2-phenylethanamine;2,4,6-trinitrophenol
CID 44888021
1,4-bis[(4-nitrophenyl)methylsulfanylmethyl]benzene
CID 10365975
2-[[bis(pyridin-2-ylmethyl)amino]methyl]-6-tert-butyl-4-nitrophenol
CID 91537531
5-(diethylaminomethyl)-7-nitro-1,2,3,4-tetrahydroquinoxaline-2,3-diol
CID 174371396
2,6-dibutyl-4-nitrophenol
CID 54366619
benzyl(diethyl)sulfanium;2,4,6-trinitrophenol
CID 154879280
N-benzyl-N-[(4-nitrophenyl)methyl]-1-phenylmethanamine
CID 23507092
N,N-dibenzyl-3,5-dinitroaniline
CID 7237184
N-benzyl-N-ethyl-3-nitrobenzenesulfonamide
CID 39847517

Frequently Asked Questions

What is the IUPAC name of 2-(benzylsulfanylmethyl)-6-(diethylaminomethyl)-4-nitrophenol?
The IUPAC name of 2-(benzylsulfanylmethyl)-6-(diethylaminomethyl)-4-nitrophenol (CID 71398914) is 2-(benzylsulfanylmethyl)-6-(diethylaminomethyl)-4-nitrophenol.
What is the SMILES notation for 2-(benzylsulfanylmethyl)-6-(diethylaminomethyl)-4-nitrophenol?
The canonical SMILES for 2-(benzylsulfanylmethyl)-6-(diethylaminomethyl)-4-nitrophenol is CCN(CC)Cc1cc([N+](=O)[O-])cc(CSCc2ccccc2)c1O.
What is the InChIKey of 2-(benzylsulfanylmethyl)-6-(diethylaminomethyl)-4-nitrophenol?
The InChIKey is UWWQTPAGMABNIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O3S/c1-3-20(4-2)12-16-10-18(21(23)24)11-17(19(16)22)14-25-13-15-8-6-5-7-9-15/h5-11,22H,3-4,12-14H2,1-2H3.
What are the key properties of 2-(benzylsulfanylmethyl)-6-(diethylaminomethyl)-4-nitrophenol?
2-(benzylsulfanylmethyl)-6-(diethylaminomethyl)-4-nitrophenol has a molecular weight of 360.48 g/mol, XLogP of 4.58, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzylsulfanylmethyl)-6-(diethylaminomethyl)-4-nitrophenol is sourced from PubChem (CID 71398914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).