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

C20H23ClN2O — CID 122179924

IUPAC4-chloro-2-[[4-[(2R)-2-[methyl(prop-2-ynyl)amino]propyl]anilino]methyl]phenol
SMILESC#CCN(C)[C@H](C)Cc1ccc(NCc2cc(Cl)ccc2O)cc1
InChIInChI=1S/C20H23ClN2O/c1-4-11-23(3)15(2)12-16-5-8-19(9-6-16)22-14-17-13-18(21)7-10-20(17)24/h1,5-10,13,15,22,24H,11-12,14H2,2-3H3/t15-/m1/s1
InChIKeyNCRTZFIWCSFNKA-OAHLLOKOSA-N
MW342.87 g/mol
LogP4.15
Rot. Bonds7

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

4-chloro-2-[[4-[(2R)-2-[methyl(prop-2-ynyl)amino]propyl]anilino]methyl]phenol (PubChem CID 122179924) has the molecular formula C20H23ClN2O and a molecular weight of 342.87 g/mol. Its IUPAC name is 4-chloro-2-[[4-[(2R)-2-[methyl(prop-2-ynyl)amino]propyl]anilino]methyl]phenol.

Molecular Properties

Compound Name4-chloro-2-[[4-[(2R)-2-[methyl(prop-2-ynyl)amino]propyl]anilino]methyl]phenol
PubChem CID122179924
Molecular FormulaC20H23ClN2O
Molecular Weight342.87 g/mol
Exact Mass342.15
IUPAC Name4-chloro-2-[[4-[(2R)-2-[methyl(prop-2-ynyl)amino]propyl]anilino]methyl]phenol
SMILESC#CCN(C)[C@H](C)Cc1ccc(NCc2cc(Cl)ccc2O)cc1
InChIInChI=1S/C20H23ClN2O/c1-4-11-23(3)15(2)12-16-5-8-19(9-6-16)22-14-17-13-18(21)7-10-20(17)24/h1,5-10,13,15,22,24H,11-12,14H2,2-3H3/t15-/m1/s1
InChIKeyNCRTZFIWCSFNKA-OAHLLOKOSA-N
XLogP4.15
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.87
LogP ≤ 54.15
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 4-chloro-2-[[4-[(2R)-2-[methyl(prop-2-ynyl)amino]propyl]anilino]methyl]phenol?
The IUPAC name of 4-chloro-2-[[4-[(2R)-2-[methyl(prop-2-ynyl)amino]propyl]anilino]methyl]phenol (CID 122179924) is 4-chloro-2-[[4-[(2R)-2-[methyl(prop-2-ynyl)amino]propyl]anilino]methyl]phenol.
What is the SMILES notation for 4-chloro-2-[[4-[(2R)-2-[methyl(prop-2-ynyl)amino]propyl]anilino]methyl]phenol?
The canonical SMILES for 4-chloro-2-[[4-[(2R)-2-[methyl(prop-2-ynyl)amino]propyl]anilino]methyl]phenol is C#CCN(C)[C@H](C)Cc1ccc(NCc2cc(Cl)ccc2O)cc1.
What is the InChIKey of 4-chloro-2-[[4-[(2R)-2-[methyl(prop-2-ynyl)amino]propyl]anilino]methyl]phenol?
The InChIKey is NCRTZFIWCSFNKA-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H23ClN2O/c1-4-11-23(3)15(2)12-16-5-8-19(9-6-16)22-14-17-13-18(21)7-10-20(17)24/h1,5-10,13,15,22,24H,11-12,14H2,2-3H3/t15-/m1/s1.
What are the key properties of 4-chloro-2-[[4-[(2R)-2-[methyl(prop-2-ynyl)amino]propyl]anilino]methyl]phenol?
4-chloro-2-[[4-[(2R)-2-[methyl(prop-2-ynyl)amino]propyl]anilino]methyl]phenol has a molecular weight of 342.87 g/mol, XLogP of 4.15, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[[4-[(2R)-2-[methyl(prop-2-ynyl)amino]propyl]anilino]methyl]phenol is sourced from PubChem (CID 122179924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).