4-[(2S)-3-amino-2-(dimethylamino)propyl]-2-chlorophenol;(3R)-N-[(2S)-3-(3-chloro-4-hydroxyphenyl)-2-(dimethylamino)propyl]-3-phenylbutanamide;(3R)-3-phenylbutanoic acid

C42H56Cl2N4O5 — CID 167634059

IUPAC4-[(2S)-3-amino-2-(dimethylamino)propyl]-2-chlorophenol;(3R)-N-[(2S)-3-(3-chloro-4-hydroxyphenyl)-2-(dimethylamino)propyl]-3-phenylbutanamide;(3R)-3-phenylbutanoic acid
SMILESCN(C)[C@H](CN)Cc1ccc(O)c(Cl)c1.C[C@H](CC(=O)NC[C@H](Cc1ccc(O)c(Cl)c1)N(C)C)c1ccccc1.C[C@H](CC(=O)O)c1ccccc1
InChIInChI=1S/C21H27ClN2O2.C11H17ClN2O.C10H12O2/c1-15(17-7-5-4-6-8-17)11-21(26)23-14-18(24(2)3)12-16-9-10-20(25)19(22)13-16;1-14(2)9(7-13)5-8-3-4-11(15)10(12)6-8;1-8(7-10(11)12)9-5-3-2-4-6-9/h4-10,13,15,18,25H,11-12,14H2,1-3H3,(H,23,26);3-4,6,9,15H,5,7,13H2,1-2H3;2-6,8H,7H2,1H3,(H,11,12)/t15-,18+;9-;8-/m101/s1
InChIKeyOFGDMFISJOPCDD-SOQJEWHPSA-N
MW767.84 g/mol
LogP7.57
Rot. Bonds15

About 4-[(2S)-3-amino-2-(dimethylamino)propyl]-2-chlorophenol;(3R)-N-[(2S)-3-(3-chloro-4-hydroxyphenyl)-2-(dimethylamino)propyl]-3-phenylbutanamide;(3R)-3-phenylbutanoic acid

4-[(2S)-3-amino-2-(dimethylamino)propyl]-2-chlorophenol;(3R)-N-[(2S)-3-(3-chloro-4-hydroxyphenyl)-2-(dimethylamino)propyl]-3-phenylbutanamide;(3R)-3-phenylbutanoic acid (PubChem CID 167634059) has the molecular formula C42H56Cl2N4O5 and a molecular weight of 767.84 g/mol. Its IUPAC name is 4-[(2S)-3-amino-2-(dimethylamino)propyl]-2-chlorophenol;(3R)-N-[(2S)-3-(3-chloro-4-hydroxyphenyl)-2-(dimethylamino)propyl]-3-phenylbutanamide;(3R)-3-phenylbutanoic acid.

Molecular Properties

Compound Name4-[(2S)-3-amino-2-(dimethylamino)propyl]-2-chlorophenol;(3R)-N-[(2S)-3-(3-chloro-4-hydroxyphenyl)-2-(dimethylamino)propyl]-3-phenylbutanamide;(3R)-3-phenylbutanoic acid
PubChem CID167634059
Molecular FormulaC42H56Cl2N4O5
Molecular Weight767.84 g/mol
Exact Mass766.36
IUPAC Name4-[(2S)-3-amino-2-(dimethylamino)propyl]-2-chlorophenol;(3R)-N-[(2S)-3-(3-chloro-4-hydroxyphenyl)-2-(dimethylamino)propyl]-3-phenylbutanamide;(3R)-3-phenylbutanoic acid
SMILESCN(C)[C@H](CN)Cc1ccc(O)c(Cl)c1.C[C@H](CC(=O)NC[C@H](Cc1ccc(O)c(Cl)c1)N(C)C)c1ccccc1.C[C@H](CC(=O)O)c1ccccc1
InChIInChI=1S/C21H27ClN2O2.C11H17ClN2O.C10H12O2/c1-15(17-7-5-4-6-8-17)11-21(26)23-14-18(24(2)3)12-16-9-10-20(25)19(22)13-16;1-14(2)9(7-13)5-8-3-4-11(15)10(12)6-8;1-8(7-10(11)12)9-5-3-2-4-6-9/h4-10,13,15,18,25H,11-12,14H2,1-3H3,(H,23,26);3-4,6,9,15H,5,7,13H2,1-2H3;2-6,8H,7H2,1H3,(H,11,12)/t15-,18+;9-;8-/m101/s1
InChIKeyOFGDMFISJOPCDD-SOQJEWHPSA-N
XLogP7.57
TPSA139.36 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500767.84
LogP ≤ 57.57
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze 4-[(2S)-3-amino-2-(dimethylamino)propyl]-2-chlorophenol;(3R)-N-[(2S)-3-(3-chloro-4-hydroxyphenyl)-2-(dimethylamino)propyl]-3-phenylbutanamide;(3R)-3-phenylbutanoic acid with MolForge

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Related Compounds

4-[(2S)-3-amino-2-(dimethylamino)propyl]phenol;(3S)-N-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-phenylbutanamide;(3S)-3-phenylbutanoic acid;sulfane
CID 167585340
4-[(2S)-3-amino-2-(dimethylamino)propyl]-2-chlorophenol;(3S)-N-[(2S)-3-(3-chloro-4-hydroxyphenyl)-2-(dimethylamino)propyl]-4-methyl-3-pyridin-3-ylpentanamide;(3S)-4-methyl-3-pyridin-3-ylpentanoic acid
CID 167700769
N-[3-(4-amino-3-hydroxyphenyl)-2-(dimethylamino)propyl]-3-phenylbutanamide
CID 175526217
[2-chloro-4-[2-(dimethylamino)-3-[[(3S)-3-phenylbutanoyl]amino]propyl]phenyl] acetate
CID 165405285
4-[(2S)-2-(dimethylamino)-3-[[(3R)-3-phenylbutanoyl]amino]propyl]benzamide
CID 139568810
(3S)-N-[(2S)-3-(3-chloro-4-hydroxyphenyl)-2-(dimethylamino)propyl]-4-methyl-3-pyridin-3-ylpentanamide
CID 165405389
(3S)-N-[(2S)-2-(dimethylamino)-3-(1H-indazol-5-yl)propyl]-3-phenylbutanamide
CID 166025605
4-[2-(dimethylamino)-3-[[(3S)-3-phenylbutanoyl]amino]propyl]-3,5-dimethylbenzamide
CID 139568807
(3R)-N-[(2S)-2-(dimethylamino)-3-(1H-indazol-5-yl)propyl]-3-phenylbutanamide;(3R)-N-[(2S)-2-(dimethylamino)-3-[1-(4-methylphenyl)sulfonylindazol-5-yl]propyl]-3-phenylbutanamide;(2S)-2-N,2-N-dimethyl-3-[1-(4-methylphenyl)sulfonylindazol-5-yl]propane-1,2-diamine;(3R)-3-phenylbutanoic acid
CID 167595555
(3R)-N-[(2S)-3-(3-chloro-4-hydroxyphenyl)-2-(dimethylamino)propyl]-4-cyclopropyl-3-pyridin-3-ylbutanamide
CID 165404957
(3R)-N-[(2S)-3-(3-chloro-4-propanoylphenyl)-2-(dimethylamino)propyl]-4,4-dimethyl-3-phenylpentanamide
CID 167711118
4-[(2S)-3-amino-2-(dimethylamino)propyl]-2-fluorobenzamide;4-[(2S)-2-(dimethylamino)-3-[[(3S)-4-methyl-3-pyridin-3-ylpentanoyl]amino]propyl]-2-fluorobenzamide;(3S)-4-methyl-3-pyridin-3-ylpentanoic acid
CID 167556170

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-3-amino-2-(dimethylamino)propyl]-2-chlorophenol;(3R)-N-[(2S)-3-(3-chloro-4-hydroxyphenyl)-2-(dimethylamino)propyl]-3-phenylbutanamide;(3R)-3-phenylbutanoic acid?
The IUPAC name of 4-[(2S)-3-amino-2-(dimethylamino)propyl]-2-chlorophenol;(3R)-N-[(2S)-3-(3-chloro-4-hydroxyphenyl)-2-(dimethylamino)propyl]-3-phenylbutanamide;(3R)-3-phenylbutanoic acid (CID 167634059) is 4-[(2S)-3-amino-2-(dimethylamino)propyl]-2-chlorophenol;(3R)-N-[(2S)-3-(3-chloro-4-hydroxyphenyl)-2-(dimethylamino)propyl]-3-phenylbutanamide;(3R)-3-phenylbutanoic acid.
What is the SMILES notation for 4-[(2S)-3-amino-2-(dimethylamino)propyl]-2-chlorophenol;(3R)-N-[(2S)-3-(3-chloro-4-hydroxyphenyl)-2-(dimethylamino)propyl]-3-phenylbutanamide;(3R)-3-phenylbutanoic acid?
The canonical SMILES for 4-[(2S)-3-amino-2-(dimethylamino)propyl]-2-chlorophenol;(3R)-N-[(2S)-3-(3-chloro-4-hydroxyphenyl)-2-(dimethylamino)propyl]-3-phenylbutanamide;(3R)-3-phenylbutanoic acid is CN(C)[C@H](CN)Cc1ccc(O)c(Cl)c1.C[C@H](CC(=O)NC[C@H](Cc1ccc(O)c(Cl)c1)N(C)C)c1ccccc1.C[C@H](CC(=O)O)c1ccccc1.
What is the InChIKey of 4-[(2S)-3-amino-2-(dimethylamino)propyl]-2-chlorophenol;(3R)-N-[(2S)-3-(3-chloro-4-hydroxyphenyl)-2-(dimethylamino)propyl]-3-phenylbutanamide;(3R)-3-phenylbutanoic acid?
The InChIKey is OFGDMFISJOPCDD-SOQJEWHPSA-N. The full InChI is InChI=1S/C21H27ClN2O2.C11H17ClN2O.C10H12O2/c1-15(17-7-5-4-6-8-17)11-21(26)23-14-18(24(2)3)12-16-9-10-20(25)19(22)13-16;1-14(2)9(7-13)5-8-3-4-11(15)10(12)6-8;1-8(7-10(11)12)9-5-3-2-4-6-9/h4-10,13,15,18,25H,11-12,14H2,1-3H3,(H,23,26);3-4,6,9,15H,5,7,13H2,1-2H3;2-6,8H,7H2,1H3,(H,11,12)/t15-,18+;9-;8-/m101/s1.
What are the key properties of 4-[(2S)-3-amino-2-(dimethylamino)propyl]-2-chlorophenol;(3R)-N-[(2S)-3-(3-chloro-4-hydroxyphenyl)-2-(dimethylamino)propyl]-3-phenylbutanamide;(3R)-3-phenylbutanoic acid?
4-[(2S)-3-amino-2-(dimethylamino)propyl]-2-chlorophenol;(3R)-N-[(2S)-3-(3-chloro-4-hydroxyphenyl)-2-(dimethylamino)propyl]-3-phenylbutanamide;(3R)-3-phenylbutanoic acid has a molecular weight of 767.84 g/mol, XLogP of 7.57, 15 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-3-amino-2-(dimethylamino)propyl]-2-chlorophenol;(3R)-N-[(2S)-3-(3-chloro-4-hydroxyphenyl)-2-(dimethylamino)propyl]-3-phenylbutanamide;(3R)-3-phenylbutanoic acid is sourced from PubChem (CID 167634059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).