2-[[4-[(2R)-2-[methyl(prop-2-ynyl)amino]propyl]anilino]methyl]-4-nitrophenol

C20H23N3O3 — CID 122179926

IUPAC2-[[4-[(2R)-2-[methyl(prop-2-ynyl)amino]propyl]anilino]methyl]-4-nitrophenol
SMILESC#CCN(C)[C@H](C)Cc1ccc(NCc2cc([N+](=O)[O-])ccc2O)cc1
InChIInChI=1S/C20H23N3O3/c1-4-11-22(3)15(2)12-16-5-7-18(8-6-16)21-14-17-13-19(23(25)26)9-10-20(17)24/h1,5-10,13,15,21,24H,11-12,14H2,2-3H3/t15-/m1/s1
InChIKeyFZYWKJGVKLJEOJ-OAHLLOKOSA-N
MW353.42 g/mol
LogP3.41
Rot. Bonds8

About 2-[[4-[(2R)-2-[methyl(prop-2-ynyl)amino]propyl]anilino]methyl]-4-nitrophenol

2-[[4-[(2R)-2-[methyl(prop-2-ynyl)amino]propyl]anilino]methyl]-4-nitrophenol (PubChem CID 122179926) has the molecular formula C20H23N3O3 and a molecular weight of 353.42 g/mol. Its IUPAC name is 2-[[4-[(2R)-2-[methyl(prop-2-ynyl)amino]propyl]anilino]methyl]-4-nitrophenol.

Molecular Properties

Compound Name2-[[4-[(2R)-2-[methyl(prop-2-ynyl)amino]propyl]anilino]methyl]-4-nitrophenol
PubChem CID122179926
Molecular FormulaC20H23N3O3
Molecular Weight353.42 g/mol
Exact Mass353.17
IUPAC Name2-[[4-[(2R)-2-[methyl(prop-2-ynyl)amino]propyl]anilino]methyl]-4-nitrophenol
SMILESC#CCN(C)[C@H](C)Cc1ccc(NCc2cc([N+](=O)[O-])ccc2O)cc1
InChIInChI=1S/C20H23N3O3/c1-4-11-22(3)15(2)12-16-5-7-18(8-6-16)21-14-17-13-19(23(25)26)9-10-20(17)24/h1,5-10,13,15,21,24H,11-12,14H2,2-3H3/t15-/m1/s1
InChIKeyFZYWKJGVKLJEOJ-OAHLLOKOSA-N
XLogP3.41
TPSA78.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 53.41
H-Bond Donors ≤ 52
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-((Ethylamino)methyl)-4-nitrophenol
CID 94665
2-{[(3,4-Dimethylphenyl)amino]methyl}phenol
CID 3640285
2-Methyl-4-[[5-[(3-nitrophenyl)methylamino]pentylamino]methyl]phenol
CID 44534641
2-Methyl-4-[[6-[(3-nitrophenyl)methylamino]hexylamino]methyl]phenol
CID 44534644
2-Methyl-4-[[7-[(3-nitrophenyl)methylamino]heptylamino]methyl]phenol
CID 44534647
2-[[4-[(2R)-2-[methyl(prop-2-ynyl)amino]propyl]anilino]methyl]phenol
CID 122179919
2-[[4-[(2R)-2-[methyl(prop-2-ynyl)amino]propyl]anilino]methyl]benzene-1,4-diol
CID 122179927
4-(Dimethylamino)-2-({methyl[2-(4-nitrophenyl)ethyl]amino}methyl)phenol
CID 9880546
4-Dimethylamino-2-{[2-(4-nitro-phenyl)-ethylamino]-methyl}-phenol
CID 11483880
5-[(E)-2-[4-[(2-hydroxy-5-nitrophenyl)methylamino]phenyl]ethenyl]benzene-1,3-diol
CID 71764830
2-[(2-Chloroanilino)methyl]-4-nitrophenol
CID 142621653
2-[(2-Tert-butylanilino)methyl]-4-nitrophenol
CID 142621780

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(2R)-2-[methyl(prop-2-ynyl)amino]propyl]anilino]methyl]-4-nitrophenol?
The IUPAC name of 2-[[4-[(2R)-2-[methyl(prop-2-ynyl)amino]propyl]anilino]methyl]-4-nitrophenol (CID 122179926) is 2-[[4-[(2R)-2-[methyl(prop-2-ynyl)amino]propyl]anilino]methyl]-4-nitrophenol.
What is the SMILES notation for 2-[[4-[(2R)-2-[methyl(prop-2-ynyl)amino]propyl]anilino]methyl]-4-nitrophenol?
The canonical SMILES for 2-[[4-[(2R)-2-[methyl(prop-2-ynyl)amino]propyl]anilino]methyl]-4-nitrophenol is C#CCN(C)[C@H](C)Cc1ccc(NCc2cc([N+](=O)[O-])ccc2O)cc1.
What is the InChIKey of 2-[[4-[(2R)-2-[methyl(prop-2-ynyl)amino]propyl]anilino]methyl]-4-nitrophenol?
The InChIKey is FZYWKJGVKLJEOJ-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H23N3O3/c1-4-11-22(3)15(2)12-16-5-7-18(8-6-16)21-14-17-13-19(23(25)26)9-10-20(17)24/h1,5-10,13,15,21,24H,11-12,14H2,2-3H3/t15-/m1/s1.
What are the key properties of 2-[[4-[(2R)-2-[methyl(prop-2-ynyl)amino]propyl]anilino]methyl]-4-nitrophenol?
2-[[4-[(2R)-2-[methyl(prop-2-ynyl)amino]propyl]anilino]methyl]-4-nitrophenol has a molecular weight of 353.42 g/mol, XLogP of 3.41, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(2R)-2-[methyl(prop-2-ynyl)amino]propyl]anilino]methyl]-4-nitrophenol is sourced from PubChem (CID 122179926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).