4-[3-[[(2R)-2-hydroxy-2-phenylethyl]amino]butyl]-N,N-dimethylbenzamide

C21H28N2O2 — CID 70429456

IUPAC4-[3-[[(2R)-2-hydroxy-2-phenylethyl]amino]butyl]-N,N-dimethylbenzamide
SMILESCC(CCc1ccc(C(=O)N(C)C)cc1)NC[C@H](O)c1ccccc1
InChIInChI=1S/C21H28N2O2/c1-16(22-15-20(24)18-7-5-4-6-8-18)9-10-17-11-13-19(14-12-17)21(25)23(2)3/h4-8,11-14,16,20,22,24H,9-10,15H2,1-3H3/t16?,20-/m0/s1
InChIKeyHKCLGFABRUIFAW-FZCLLLDFSA-N
MW340.47 g/mol
LogP3.03
Rot. Bonds8

About 4-[3-[[(2R)-2-hydroxy-2-phenylethyl]amino]butyl]-N,N-dimethylbenzamide

4-[3-[[(2R)-2-hydroxy-2-phenylethyl]amino]butyl]-N,N-dimethylbenzamide (PubChem CID 70429456) has the molecular formula C21H28N2O2 and a molecular weight of 340.47 g/mol. Its IUPAC name is 4-[3-[[(2R)-2-hydroxy-2-phenylethyl]amino]butyl]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name4-[3-[[(2R)-2-hydroxy-2-phenylethyl]amino]butyl]-N,N-dimethylbenzamide
PubChem CID70429456
Molecular FormulaC21H28N2O2
Molecular Weight340.47 g/mol
Exact Mass340.22
IUPAC Name4-[3-[[(2R)-2-hydroxy-2-phenylethyl]amino]butyl]-N,N-dimethylbenzamide
SMILESCC(CCc1ccc(C(=O)N(C)C)cc1)NC[C@H](O)c1ccccc1
InChIInChI=1S/C21H28N2O2/c1-16(22-15-20(24)18-7-5-4-6-8-18)9-10-17-11-13-19(14-12-17)21(25)23(2)3/h4-8,11-14,16,20,22,24H,9-10,15H2,1-3H3/t16?,20-/m0/s1
InChIKeyHKCLGFABRUIFAW-FZCLLLDFSA-N
XLogP3.03
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.47
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-[3-[[(2R)-2-hydroxy-2-phenylethyl]amino]butyl]-N,N-dimethylbenzamide with MolForge

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Related Compounds

[4-[(3R)-3-[[(2R)-2-hydroxy-2-phenylethyl]amino]butyl]phenyl] acetate;hydrochloride
CID 70590910
methyl 4-[3-[(2-hydroxy-2-phenylethyl)amino]butyl]benzoate;4-(3-oxobutyl)benzoic acid
CID 70571201
(1R)-2-[[(2S)-4-(4-methylsulfonylphenyl)butan-2-yl]amino]-1-phenylethanol;hydrochloride
CID 70469832
4-[1-hydroxy-2-(4-phenylbutan-2-ylamino)ethyl]phenol
CID 11565452
4-[(3R)-3-[[2-hydroxy-2-(4-hydroxyphenyl)ethyl]amino]butyl]phenol
CID 54511815
methyl 4-[(2S)-2-[[(2R)-2-hydroxy-2-phenylethyl]amino]propyl]benzoate
CID 22823728
4-[3-[[2-hydroxy-2-(4-hydroxyphenyl)ethyl]amino]butyl]phenol;hydrochloride
CID 14010333
4-[(3R)-3-[[2-hydroxy-2-(4-hydroxyphenyl)ethyl]amino]butyl]phenol;hydrobromide
CID 173443354
methyl 4-[3-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]butyl]benzoate;hydrochloride
CID 44522674
1-(3-fluorophenyl)-2-(4-phenylbutan-2-ylamino)ethanol
CID 60981253
4-[(3R)-3-[[(2S)-2-(2-fluorophenyl)-2-hydroxyethyl]amino]butyl]-N-methylbenzamide
CID 57249014
4-[3-[[2-(dimethylamino)-2-phenylethyl]amino]-3-oxopropyl]-N,N-dimethylbenzamide
CID 110301959

Frequently Asked Questions

What is the IUPAC name of 4-[3-[[(2R)-2-hydroxy-2-phenylethyl]amino]butyl]-N,N-dimethylbenzamide?
The IUPAC name of 4-[3-[[(2R)-2-hydroxy-2-phenylethyl]amino]butyl]-N,N-dimethylbenzamide (CID 70429456) is 4-[3-[[(2R)-2-hydroxy-2-phenylethyl]amino]butyl]-N,N-dimethylbenzamide.
What is the SMILES notation for 4-[3-[[(2R)-2-hydroxy-2-phenylethyl]amino]butyl]-N,N-dimethylbenzamide?
The canonical SMILES for 4-[3-[[(2R)-2-hydroxy-2-phenylethyl]amino]butyl]-N,N-dimethylbenzamide is CC(CCc1ccc(C(=O)N(C)C)cc1)NC[C@H](O)c1ccccc1.
What is the InChIKey of 4-[3-[[(2R)-2-hydroxy-2-phenylethyl]amino]butyl]-N,N-dimethylbenzamide?
The InChIKey is HKCLGFABRUIFAW-FZCLLLDFSA-N. The full InChI is InChI=1S/C21H28N2O2/c1-16(22-15-20(24)18-7-5-4-6-8-18)9-10-17-11-13-19(14-12-17)21(25)23(2)3/h4-8,11-14,16,20,22,24H,9-10,15H2,1-3H3/t16?,20-/m0/s1.
What are the key properties of 4-[3-[[(2R)-2-hydroxy-2-phenylethyl]amino]butyl]-N,N-dimethylbenzamide?
4-[3-[[(2R)-2-hydroxy-2-phenylethyl]amino]butyl]-N,N-dimethylbenzamide has a molecular weight of 340.47 g/mol, XLogP of 3.03, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[(2R)-2-hydroxy-2-phenylethyl]amino]butyl]-N,N-dimethylbenzamide is sourced from PubChem (CID 70429456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).