2-[(1S)-2,2-dimethyl-1-[methyl-[(1R)-1-phenylethyl]amino]propyl]phenol

C20H27NO — CID 101104319

IUPAC2-[(1S)-2,2-dimethyl-1-[methyl-[(1R)-1-phenylethyl]amino]propyl]phenol
SMILESC[C@H](c1ccccc1)N(C)[C@H](c1ccccc1O)C(C)(C)C
InChIInChI=1S/C20H27NO/c1-15(16-11-7-6-8-12-16)21(5)19(20(2,3)4)17-13-9-10-14-18(17)22/h6-15,19,22H,1-5H3/t15-,19-/m1/s1
InChIKeyWSRGLQTXYDVBAP-DNVCBOLYSA-N
MW297.44 g/mol
LogP5.17
Rot. Bonds4

About 2-[(1S)-2,2-dimethyl-1-[methyl-[(1R)-1-phenylethyl]amino]propyl]phenol

2-[(1S)-2,2-dimethyl-1-[methyl-[(1R)-1-phenylethyl]amino]propyl]phenol (PubChem CID 101104319) has the molecular formula C20H27NO and a molecular weight of 297.44 g/mol. Its IUPAC name is 2-[(1S)-2,2-dimethyl-1-[methyl-[(1R)-1-phenylethyl]amino]propyl]phenol.

Molecular Properties

Compound Name2-[(1S)-2,2-dimethyl-1-[methyl-[(1R)-1-phenylethyl]amino]propyl]phenol
PubChem CID101104319
Molecular FormulaC20H27NO
Molecular Weight297.44 g/mol
Exact Mass297.21
IUPAC Name2-[(1S)-2,2-dimethyl-1-[methyl-[(1R)-1-phenylethyl]amino]propyl]phenol
SMILESC[C@H](c1ccccc1)N(C)[C@H](c1ccccc1O)C(C)(C)C
InChIInChI=1S/C20H27NO/c1-15(16-11-7-6-8-12-16)21(5)19(20(2,3)4)17-13-9-10-14-18(17)22/h6-15,19,22H,1-5H3/t15-,19-/m1/s1
InChIKeyWSRGLQTXYDVBAP-DNVCBOLYSA-N
XLogP5.17
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500297.44
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[(1R)-1-[methyl-[(1R)-1-phenylethyl]amino]butyl]phenol
CID 101104317
2-[(1R)-1-[methyl(propan-2-yl)amino]ethyl]phenol
CID 101104323
(2R)-2-[methyl-[(1R)-1-phenylethyl]amino]-2-phenylethanol
CID 14738807
(1S)-N,N-dimethyl-1-phenylethanamine
CID 2724276
2-[3-(2-hydroxyphenyl)-1,3-diphenylpropyl]phenol
CID 151789465
(2R)-2-amino-N-[1-(2-hydroxyphenyl)ethyl]-N,3,3-trimethylbutanamide
CID 103929396
2-amino-N-[1-(2-hydroxyphenyl)ethyl]-N,3,3-trimethylbutanamide
CID 76894927
2-amino-N-[1-(2-hydroxyphenyl)ethyl]-N-methyl-2-phenylacetamide
CID 60953156
N',2,2-trimethyl-N'-(1-phenylethyl)propane-1,3-diamine;hydrochloride
CID 119928713
2-(1-phenylpentyl)phenol
CID 19601156
(1S)-N,N-dimethyl-1-phenylethanamine;hydrochloride
CID 141121906
2-[1-(4-tert-butylphenyl)propyl]phenol
CID 174617278

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-2,2-dimethyl-1-[methyl-[(1R)-1-phenylethyl]amino]propyl]phenol?
The IUPAC name of 2-[(1S)-2,2-dimethyl-1-[methyl-[(1R)-1-phenylethyl]amino]propyl]phenol (CID 101104319) is 2-[(1S)-2,2-dimethyl-1-[methyl-[(1R)-1-phenylethyl]amino]propyl]phenol.
What is the SMILES notation for 2-[(1S)-2,2-dimethyl-1-[methyl-[(1R)-1-phenylethyl]amino]propyl]phenol?
The canonical SMILES for 2-[(1S)-2,2-dimethyl-1-[methyl-[(1R)-1-phenylethyl]amino]propyl]phenol is C[C@H](c1ccccc1)N(C)[C@H](c1ccccc1O)C(C)(C)C.
What is the InChIKey of 2-[(1S)-2,2-dimethyl-1-[methyl-[(1R)-1-phenylethyl]amino]propyl]phenol?
The InChIKey is WSRGLQTXYDVBAP-DNVCBOLYSA-N. The full InChI is InChI=1S/C20H27NO/c1-15(16-11-7-6-8-12-16)21(5)19(20(2,3)4)17-13-9-10-14-18(17)22/h6-15,19,22H,1-5H3/t15-,19-/m1/s1.
What are the key properties of 2-[(1S)-2,2-dimethyl-1-[methyl-[(1R)-1-phenylethyl]amino]propyl]phenol?
2-[(1S)-2,2-dimethyl-1-[methyl-[(1R)-1-phenylethyl]amino]propyl]phenol has a molecular weight of 297.44 g/mol, XLogP of 5.17, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-2,2-dimethyl-1-[methyl-[(1R)-1-phenylethyl]amino]propyl]phenol is sourced from PubChem (CID 101104319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).