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

C20H24N2O — CID 122179919

IUPAC2-[[4-[(2R)-2-[methyl(prop-2-ynyl)amino]propyl]anilino]methyl]phenol
SMILESC#CCN(C)[C@H](C)Cc1ccc(NCc2ccccc2O)cc1
InChIInChI=1S/C20H24N2O/c1-4-13-22(3)16(2)14-17-9-11-19(12-10-17)21-15-18-7-5-6-8-20(18)23/h1,5-12,16,21,23H,13-15H2,2-3H3/t16-/m1/s1
InChIKeyUNDNUVUSNMDJBY-MRXNPFEDSA-N
MW308.43 g/mol
LogP3.50
Rot. Bonds7

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

2-[[4-[(2R)-2-[methyl(prop-2-ynyl)amino]propyl]anilino]methyl]phenol (PubChem CID 122179919) has the molecular formula C20H24N2O and a molecular weight of 308.43 g/mol. Its IUPAC name is 2-[[4-[(2R)-2-[methyl(prop-2-ynyl)amino]propyl]anilino]methyl]phenol.

Molecular Properties

Compound Name2-[[4-[(2R)-2-[methyl(prop-2-ynyl)amino]propyl]anilino]methyl]phenol
PubChem CID122179919
Molecular FormulaC20H24N2O
Molecular Weight308.43 g/mol
Exact Mass308.19
IUPAC Name2-[[4-[(2R)-2-[methyl(prop-2-ynyl)amino]propyl]anilino]methyl]phenol
SMILESC#CCN(C)[C@H](C)Cc1ccc(NCc2ccccc2O)cc1
InChIInChI=1S/C20H24N2O/c1-4-13-22(3)16(2)14-17-9-11-19(12-10-17)21-15-18-7-5-6-8-20(18)23/h1,5-12,16,21,23H,13-15H2,2-3H3/t16-/m1/s1
InChIKeyUNDNUVUSNMDJBY-MRXNPFEDSA-N
XLogP3.50
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.43
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 2-[[4-[(2R)-2-[methyl(prop-2-ynyl)amino]propyl]anilino]methyl]phenol?
The IUPAC name of 2-[[4-[(2R)-2-[methyl(prop-2-ynyl)amino]propyl]anilino]methyl]phenol (CID 122179919) is 2-[[4-[(2R)-2-[methyl(prop-2-ynyl)amino]propyl]anilino]methyl]phenol.
What is the SMILES notation for 2-[[4-[(2R)-2-[methyl(prop-2-ynyl)amino]propyl]anilino]methyl]phenol?
The canonical SMILES for 2-[[4-[(2R)-2-[methyl(prop-2-ynyl)amino]propyl]anilino]methyl]phenol is C#CCN(C)[C@H](C)Cc1ccc(NCc2ccccc2O)cc1.
What is the InChIKey of 2-[[4-[(2R)-2-[methyl(prop-2-ynyl)amino]propyl]anilino]methyl]phenol?
The InChIKey is UNDNUVUSNMDJBY-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H24N2O/c1-4-13-22(3)16(2)14-17-9-11-19(12-10-17)21-15-18-7-5-6-8-20(18)23/h1,5-12,16,21,23H,13-15H2,2-3H3/t16-/m1/s1.
What are the key properties of 2-[[4-[(2R)-2-[methyl(prop-2-ynyl)amino]propyl]anilino]methyl]phenol?
2-[[4-[(2R)-2-[methyl(prop-2-ynyl)amino]propyl]anilino]methyl]phenol has a molecular weight of 308.43 g/mol, XLogP of 3.50, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(2R)-2-[methyl(prop-2-ynyl)amino]propyl]anilino]methyl]phenol is sourced from PubChem (CID 122179919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).