2-[[4-[(2R)-2-[methyl(prop-2-ynyl)amino]propyl]anilino]methyl]benzene-1,4-diol

C20H24N2O2 — CID 122179927

IUPAC2-[[4-[(2R)-2-[methyl(prop-2-ynyl)amino]propyl]anilino]methyl]benzene-1,4-diol
SMILESC#CCN(C)[C@H](C)Cc1ccc(NCc2cc(O)ccc2O)cc1
InChIInChI=1S/C20H24N2O2/c1-4-11-22(3)15(2)12-16-5-7-18(8-6-16)21-14-17-13-19(23)9-10-20(17)24/h1,5-10,13,15,21,23-24H,11-12,14H2,2-3H3/t15-/m1/s1
InChIKeyVECAPNRNENAFQQ-OAHLLOKOSA-N
MW324.42 g/mol
LogP3.21
Rot. Bonds7

About 2-[[4-[(2R)-2-[methyl(prop-2-ynyl)amino]propyl]anilino]methyl]benzene-1,4-diol

2-[[4-[(2R)-2-[methyl(prop-2-ynyl)amino]propyl]anilino]methyl]benzene-1,4-diol (PubChem CID 122179927) has the molecular formula C20H24N2O2 and a molecular weight of 324.42 g/mol. Its IUPAC name is 2-[[4-[(2R)-2-[methyl(prop-2-ynyl)amino]propyl]anilino]methyl]benzene-1,4-diol.

Molecular Properties

Compound Name2-[[4-[(2R)-2-[methyl(prop-2-ynyl)amino]propyl]anilino]methyl]benzene-1,4-diol
PubChem CID122179927
Molecular FormulaC20H24N2O2
Molecular Weight324.42 g/mol
Exact Mass324.18
IUPAC Name2-[[4-[(2R)-2-[methyl(prop-2-ynyl)amino]propyl]anilino]methyl]benzene-1,4-diol
SMILESC#CCN(C)[C@H](C)Cc1ccc(NCc2cc(O)ccc2O)cc1
InChIInChI=1S/C20H24N2O2/c1-4-11-22(3)15(2)12-16-5-7-18(8-6-16)21-14-17-13-19(23)9-10-20(17)24/h1,5-10,13,15,21,23-24H,11-12,14H2,2-3H3/t15-/m1/s1
InChIKeyVECAPNRNENAFQQ-OAHLLOKOSA-N
XLogP3.21
TPSA55.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.42
LogP ≤ 53.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(2R)-2-[methyl(prop-2-ynyl)amino]propyl]anilino]methyl]benzene-1,4-diol?
The IUPAC name of 2-[[4-[(2R)-2-[methyl(prop-2-ynyl)amino]propyl]anilino]methyl]benzene-1,4-diol (CID 122179927) is 2-[[4-[(2R)-2-[methyl(prop-2-ynyl)amino]propyl]anilino]methyl]benzene-1,4-diol.
What is the SMILES notation for 2-[[4-[(2R)-2-[methyl(prop-2-ynyl)amino]propyl]anilino]methyl]benzene-1,4-diol?
The canonical SMILES for 2-[[4-[(2R)-2-[methyl(prop-2-ynyl)amino]propyl]anilino]methyl]benzene-1,4-diol is C#CCN(C)[C@H](C)Cc1ccc(NCc2cc(O)ccc2O)cc1.
What is the InChIKey of 2-[[4-[(2R)-2-[methyl(prop-2-ynyl)amino]propyl]anilino]methyl]benzene-1,4-diol?
The InChIKey is VECAPNRNENAFQQ-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H24N2O2/c1-4-11-22(3)15(2)12-16-5-7-18(8-6-16)21-14-17-13-19(23)9-10-20(17)24/h1,5-10,13,15,21,23-24H,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]benzene-1,4-diol?
2-[[4-[(2R)-2-[methyl(prop-2-ynyl)amino]propyl]anilino]methyl]benzene-1,4-diol has a molecular weight of 324.42 g/mol, XLogP of 3.21, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(2R)-2-[methyl(prop-2-ynyl)amino]propyl]anilino]methyl]benzene-1,4-diol is sourced from PubChem (CID 122179927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).