4-(dimethylamino)-2-methoxy-6-[[2-(4-nitrophenyl)ethylamino]methyl]phenol

C18H23N3O4 — CID 11484750

IUPAC4-(dimethylamino)-2-methoxy-6-[[2-(4-nitrophenyl)ethylamino]methyl]phenol
SMILESCOc1cc(N(C)C)cc(CNCCc2ccc([N+](=O)[O-])cc2)c1O
InChIInChI=1S/C18H23N3O4/c1-20(2)16-10-14(18(22)17(11-16)25-3)12-19-9-8-13-4-6-15(7-5-13)21(23)24/h4-7,10-11,19,22H,8-9,12H2,1-3H3
InChIKeyPBKWFQXZOSIIAD-UHFFFAOYSA-N
MW345.40 g/mol
LogP2.71
Rot. Bonds8

About 4-(dimethylamino)-2-methoxy-6-[[2-(4-nitrophenyl)ethylamino]methyl]phenol

4-(dimethylamino)-2-methoxy-6-[[2-(4-nitrophenyl)ethylamino]methyl]phenol (PubChem CID 11484750) has the molecular formula C18H23N3O4 and a molecular weight of 345.40 g/mol. Its IUPAC name is 4-(dimethylamino)-2-methoxy-6-[[2-(4-nitrophenyl)ethylamino]methyl]phenol.

Molecular Properties

Compound Name4-(dimethylamino)-2-methoxy-6-[[2-(4-nitrophenyl)ethylamino]methyl]phenol
PubChem CID11484750
Molecular FormulaC18H23N3O4
Molecular Weight345.40 g/mol
Exact Mass345.17
IUPAC Name4-(dimethylamino)-2-methoxy-6-[[2-(4-nitrophenyl)ethylamino]methyl]phenol
SMILESCOc1cc(N(C)C)cc(CNCCc2ccc([N+](=O)[O-])cc2)c1O
InChIInChI=1S/C18H23N3O4/c1-20(2)16-10-14(18(22)17(11-16)25-3)12-19-9-8-13-4-6-15(7-5-13)21(23)24/h4-7,10-11,19,22H,8-9,12H2,1-3H3
InChIKeyPBKWFQXZOSIIAD-UHFFFAOYSA-N
XLogP2.71
TPSA87.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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

N-[(3,5-dimethylphenyl)methyl]-2-(4-nitrophenyl)ethanamine
CID 61218332
methyl 2-[2-(4-nitrophenyl)ethylamino]acetate
CID 43519885
4-[[(2-methoxy-5-nitrophenyl)methylamino]methyl]phenol
CID 114331736
4-[[2-(4-methoxyphenyl)ethylamino]methyl]-N,N-dimethyl-2-nitroaniline
CID 4789406
N-[(2-chlorophenyl)methyl]-2-(4-nitrophenyl)ethanamine
CID 43519911
3-[2-[(2-methoxy-5-nitrophenyl)methylamino]ethyl]-1,1-dimethylurea
CID 83113340
N',N'-dimethyl-N-[(4-nitrophenyl)methyl]ethane-1,2-diamine
CID 4721334
3-[(2-methoxy-5-nitrophenyl)methylamino]propan-1-ol
CID 43393003
methyl 2-methoxy-5-[2-(4-nitrophenyl)-2-oxoethyl]benzoate
CID 165436392
N-[[2-chloro-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]propan-1-amine
CID 66529955
2-methoxy-N-[(2-methoxy-5-nitrophenyl)methyl]ethanamine
CID 43082616
4-[2-[(2,5-dimethoxyphenyl)methylamino]ethyl]phenol
CID 61239059

Frequently Asked Questions

What is the IUPAC name of 4-(dimethylamino)-2-methoxy-6-[[2-(4-nitrophenyl)ethylamino]methyl]phenol?
The IUPAC name of 4-(dimethylamino)-2-methoxy-6-[[2-(4-nitrophenyl)ethylamino]methyl]phenol (CID 11484750) is 4-(dimethylamino)-2-methoxy-6-[[2-(4-nitrophenyl)ethylamino]methyl]phenol.
What is the SMILES notation for 4-(dimethylamino)-2-methoxy-6-[[2-(4-nitrophenyl)ethylamino]methyl]phenol?
The canonical SMILES for 4-(dimethylamino)-2-methoxy-6-[[2-(4-nitrophenyl)ethylamino]methyl]phenol is COc1cc(N(C)C)cc(CNCCc2ccc([N+](=O)[O-])cc2)c1O.
What is the InChIKey of 4-(dimethylamino)-2-methoxy-6-[[2-(4-nitrophenyl)ethylamino]methyl]phenol?
The InChIKey is PBKWFQXZOSIIAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O4/c1-20(2)16-10-14(18(22)17(11-16)25-3)12-19-9-8-13-4-6-15(7-5-13)21(23)24/h4-7,10-11,19,22H,8-9,12H2,1-3H3.
What are the key properties of 4-(dimethylamino)-2-methoxy-6-[[2-(4-nitrophenyl)ethylamino]methyl]phenol?
4-(dimethylamino)-2-methoxy-6-[[2-(4-nitrophenyl)ethylamino]methyl]phenol has a molecular weight of 345.40 g/mol, XLogP of 2.71, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dimethylamino)-2-methoxy-6-[[2-(4-nitrophenyl)ethylamino]methyl]phenol is sourced from PubChem (CID 11484750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).