5-methoxy-2-[[4-[(2R)-2-[methyl(prop-2-ynyl)amino]propyl]anilino]methyl]phenol

C21H26N2O2 — CID 122179921

IUPAC5-methoxy-2-[[4-[(2R)-2-[methyl(prop-2-ynyl)amino]propyl]anilino]methyl]phenol
SMILESC#CCN(C)[C@H](C)Cc1ccc(NCc2ccc(OC)cc2O)cc1
InChIInChI=1S/C21H26N2O2/c1-5-12-23(3)16(2)13-17-6-9-19(10-7-17)22-15-18-8-11-20(25-4)14-21(18)24/h1,6-11,14,16,22,24H,12-13,15H2,2-4H3/t16-/m1/s1
InChIKeyBMQVUFRMBVYZMI-MRXNPFEDSA-N
MW338.45 g/mol
LogP3.51
Rot. Bonds8

About 5-methoxy-2-[[4-[(2R)-2-[methyl(prop-2-ynyl)amino]propyl]anilino]methyl]phenol

5-methoxy-2-[[4-[(2R)-2-[methyl(prop-2-ynyl)amino]propyl]anilino]methyl]phenol (PubChem CID 122179921) has the molecular formula C21H26N2O2 and a molecular weight of 338.45 g/mol. Its IUPAC name is 5-methoxy-2-[[4-[(2R)-2-[methyl(prop-2-ynyl)amino]propyl]anilino]methyl]phenol.

Molecular Properties

Compound Name5-methoxy-2-[[4-[(2R)-2-[methyl(prop-2-ynyl)amino]propyl]anilino]methyl]phenol
PubChem CID122179921
Molecular FormulaC21H26N2O2
Molecular Weight338.45 g/mol
Exact Mass338.20
IUPAC Name5-methoxy-2-[[4-[(2R)-2-[methyl(prop-2-ynyl)amino]propyl]anilino]methyl]phenol
SMILESC#CCN(C)[C@H](C)Cc1ccc(NCc2ccc(OC)cc2O)cc1
InChIInChI=1S/C21H26N2O2/c1-5-12-23(3)16(2)13-17-6-9-19(10-7-17)22-15-18-8-11-20(25-4)14-21(18)24/h1,6-11,14,16,22,24H,12-13,15H2,2-4H3/t16-/m1/s1
InChIKeyBMQVUFRMBVYZMI-MRXNPFEDSA-N
XLogP3.51
TPSA44.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.45
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-methoxy-2-[[4-[(2R)-2-[methyl(prop-2-ynyl)amino]propyl]anilino]methyl]phenol?
The IUPAC name of 5-methoxy-2-[[4-[(2R)-2-[methyl(prop-2-ynyl)amino]propyl]anilino]methyl]phenol (CID 122179921) is 5-methoxy-2-[[4-[(2R)-2-[methyl(prop-2-ynyl)amino]propyl]anilino]methyl]phenol.
What is the SMILES notation for 5-methoxy-2-[[4-[(2R)-2-[methyl(prop-2-ynyl)amino]propyl]anilino]methyl]phenol?
The canonical SMILES for 5-methoxy-2-[[4-[(2R)-2-[methyl(prop-2-ynyl)amino]propyl]anilino]methyl]phenol is C#CCN(C)[C@H](C)Cc1ccc(NCc2ccc(OC)cc2O)cc1.
What is the InChIKey of 5-methoxy-2-[[4-[(2R)-2-[methyl(prop-2-ynyl)amino]propyl]anilino]methyl]phenol?
The InChIKey is BMQVUFRMBVYZMI-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H26N2O2/c1-5-12-23(3)16(2)13-17-6-9-19(10-7-17)22-15-18-8-11-20(25-4)14-21(18)24/h1,6-11,14,16,22,24H,12-13,15H2,2-4H3/t16-/m1/s1.
What are the key properties of 5-methoxy-2-[[4-[(2R)-2-[methyl(prop-2-ynyl)amino]propyl]anilino]methyl]phenol?
5-methoxy-2-[[4-[(2R)-2-[methyl(prop-2-ynyl)amino]propyl]anilino]methyl]phenol has a molecular weight of 338.45 g/mol, XLogP of 3.51, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-2-[[4-[(2R)-2-[methyl(prop-2-ynyl)amino]propyl]anilino]methyl]phenol is sourced from PubChem (CID 122179921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).