2-[[(2S)-2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]iminomethyl]-4-nitrophenol

C18H21N3O4 — CID 135758121

IUPAC2-[[(2S)-2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]iminomethyl]-4-nitrophenol
SMILESCOc1ccccc1[C@@H](C/N=C/c1cc([N+](=O)[O-])ccc1O)N(C)C
InChIInChI=1S/C18H21N3O4/c1-20(2)16(15-6-4-5-7-18(15)25-3)12-19-11-13-10-14(21(23)24)8-9-17(13)22/h4-11,16,22H,12H2,1-3H3/b19-11+/t16-/m1/s1
InChIKeyXVLOYUNSXCFVRD-YDDPGSGASA-N
MW343.38 g/mol
LogP3.03
Rot. Bonds7

About 2-[[(2S)-2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]iminomethyl]-4-nitrophenol

2-[[(2S)-2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]iminomethyl]-4-nitrophenol (PubChem CID 135758121) has the molecular formula C18H21N3O4 and a molecular weight of 343.38 g/mol. Its IUPAC name is 2-[[(2S)-2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]iminomethyl]-4-nitrophenol.

Molecular Properties

Compound Name2-[[(2S)-2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]iminomethyl]-4-nitrophenol
PubChem CID135758121
Molecular FormulaC18H21N3O4
Molecular Weight343.38 g/mol
Exact Mass343.15
IUPAC Name2-[[(2S)-2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]iminomethyl]-4-nitrophenol
SMILESCOc1ccccc1[C@@H](C/N=C/c1cc([N+](=O)[O-])ccc1O)N(C)C
InChIInChI=1S/C18H21N3O4/c1-20(2)16(15-6-4-5-7-18(15)25-3)12-19-11-13-10-14(21(23)24)8-9-17(13)22/h4-11,16,22H,12H2,1-3H3/b19-11+/t16-/m1/s1
InChIKeyXVLOYUNSXCFVRD-YDDPGSGASA-N
XLogP3.03
TPSA88.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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-[[(2R)-2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]iminomethyl]-4-nitrophenol
CID 135758161
4-nitro-2-[[(2S)-2-phenylpropyl]iminomethyl]phenol
CID 135596350
2-[2-[(2-hydroxyphenyl)methylideneamino]ethyliminomethyl]-4-nitrophenol
CID 177498703
iron(3+);bis(2-[2-(methylamino)ethyliminomethyl]-4-nitrophenol)
CID 135459871
2-[[(2S,3S)-3-[(2-hydroxy-5-nitrophenyl)methylideneamino]-1,4-dimethoxybutan-2-yl]iminomethyl]-4-nitrophenol
CID 135496238
4-(dimethylamino)-2-[3-[(2-hydroxy-5-nitrophenyl)methylideneamino]propyliminomethyl]phenol
CID 139138755
2-[[2-[2-[2-[2-[2-[(2-hydroxy-5-nitrophenyl)methylideneamino]phenoxy]ethoxy]ethoxy]ethoxy]phenyl]iminomethyl]-4-nitrophenol
CID 3429758
3-[(2-hydroxy-5-nitrophenyl)methylideneamino]-4-methoxy-N,N-dimethylbenzenesulfonamide
CID 135595872
2-[(2-methoxy-5-nitrophenyl)iminomethyl]phenol
CID 5072766
2-[(2,4-dimethoxyphenyl)iminomethyl]-4-nitrophenol
CID 135595595
2-[[(2S)-2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]iminomethyl]-4-methoxyphenol
CID 135757984
methyl N-[(2-hydroxy-5-nitrophenyl)methylideneamino]carbamate
CID 3681346

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]iminomethyl]-4-nitrophenol?
The IUPAC name of 2-[[(2S)-2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]iminomethyl]-4-nitrophenol (CID 135758121) is 2-[[(2S)-2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]iminomethyl]-4-nitrophenol.
What is the SMILES notation for 2-[[(2S)-2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]iminomethyl]-4-nitrophenol?
The canonical SMILES for 2-[[(2S)-2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]iminomethyl]-4-nitrophenol is COc1ccccc1[C@@H](C/N=C/c1cc([N+](=O)[O-])ccc1O)N(C)C.
What is the InChIKey of 2-[[(2S)-2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]iminomethyl]-4-nitrophenol?
The InChIKey is XVLOYUNSXCFVRD-YDDPGSGASA-N. The full InChI is InChI=1S/C18H21N3O4/c1-20(2)16(15-6-4-5-7-18(15)25-3)12-19-11-13-10-14(21(23)24)8-9-17(13)22/h4-11,16,22H,12H2,1-3H3/b19-11+/t16-/m1/s1.
What are the key properties of 2-[[(2S)-2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]iminomethyl]-4-nitrophenol?
2-[[(2S)-2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]iminomethyl]-4-nitrophenol has a molecular weight of 343.38 g/mol, XLogP of 3.03, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]iminomethyl]-4-nitrophenol is sourced from PubChem (CID 135758121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).