(1R,2R)-2-(benzylamino)-1-(4-methylphenyl)propane-1,3-diol

C17H21NO2 — CID 160710690

IUPAC(1R,2R)-2-(benzylamino)-1-(4-methylphenyl)propane-1,3-diol
SMILESCc1ccc([C@@H](O)[C@@H](CO)NCc2ccccc2)cc1
InChIInChI=1S/C17H21NO2/c1-13-7-9-15(10-8-13)17(20)16(12-19)18-11-14-5-3-2-4-6-14/h2-10,16-20H,11-12H2,1H3/t16-,17-/m1/s1
InChIKeyQDEZXYUNWCWWIQ-IAGOWNOFSA-N
MW271.36 g/mol
LogP2.18
Rot. Bonds6

About (1R,2R)-2-(benzylamino)-1-(4-methylphenyl)propane-1,3-diol

(1R,2R)-2-(benzylamino)-1-(4-methylphenyl)propane-1,3-diol (PubChem CID 160710690) has the molecular formula C17H21NO2 and a molecular weight of 271.36 g/mol. Its IUPAC name is (1R,2R)-2-(benzylamino)-1-(4-methylphenyl)propane-1,3-diol.

Molecular Properties

Compound Name(1R,2R)-2-(benzylamino)-1-(4-methylphenyl)propane-1,3-diol
PubChem CID160710690
Molecular FormulaC17H21NO2
Molecular Weight271.36 g/mol
Exact Mass271.16
IUPAC Name(1R,2R)-2-(benzylamino)-1-(4-methylphenyl)propane-1,3-diol
SMILESCc1ccc([C@@H](O)[C@@H](CO)NCc2ccccc2)cc1
InChIInChI=1S/C17H21NO2/c1-13-7-9-15(10-8-13)17(20)16(12-19)18-11-14-5-3-2-4-6-14/h2-10,16-20H,11-12H2,1H3/t16-,17-/m1/s1
InChIKeyQDEZXYUNWCWWIQ-IAGOWNOFSA-N
XLogP2.18
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 52.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(1S,2S)-2-(benzylamino)-1-(4-methylsulfanylphenyl)propane-1,3-diol
CID 11301148
(2R)-2-(benzylamino)-2-(4-methylphenyl)acetic acid
CID 10587129
2-[(3-methylphenyl)methylamino]-1-(4-nitrophenyl)propane-1,3-diol
CID 110880905
(1R,2S)-1-(4-methylphenyl)-2-(2-phenylethylamino)propan-1-ol
CID 95511838
(2R)-2-(benzylamino)-2-(4-methylphenyl)acetamide
CID 10824853
2-methyl-1-(4-methylphenyl)-3-phenylpropan-1-ol
CID 70499675
2-(benzylamino)-2-(4-methylphenyl)acetonitrile
CID 15852212
4-[2-(benzylamino)-1-hydroxypropyl]phenol
CID 78021980
4-[(1R)-2-(benzylamino)-1-hydroxypropyl]phenol
CID 71176331
(2R,3S,4R,5R)-5,6-bis(benzylamino)hexane-1,2,3,4-tetrol
CID 90358448
(2S,3R)-3-(benzylamino)butane-1,2-diol
CID 130641208
N-[2-(benzylamino)-1-hydroxypentan-3-yl]ethanethioamide
CID 134179680

Frequently Asked Questions

What is the IUPAC name of (1R,2R)-2-(benzylamino)-1-(4-methylphenyl)propane-1,3-diol?
The IUPAC name of (1R,2R)-2-(benzylamino)-1-(4-methylphenyl)propane-1,3-diol (CID 160710690) is (1R,2R)-2-(benzylamino)-1-(4-methylphenyl)propane-1,3-diol.
What is the SMILES notation for (1R,2R)-2-(benzylamino)-1-(4-methylphenyl)propane-1,3-diol?
The canonical SMILES for (1R,2R)-2-(benzylamino)-1-(4-methylphenyl)propane-1,3-diol is Cc1ccc([C@@H](O)[C@@H](CO)NCc2ccccc2)cc1.
What is the InChIKey of (1R,2R)-2-(benzylamino)-1-(4-methylphenyl)propane-1,3-diol?
The InChIKey is QDEZXYUNWCWWIQ-IAGOWNOFSA-N. The full InChI is InChI=1S/C17H21NO2/c1-13-7-9-15(10-8-13)17(20)16(12-19)18-11-14-5-3-2-4-6-14/h2-10,16-20H,11-12H2,1H3/t16-,17-/m1/s1.
What are the key properties of (1R,2R)-2-(benzylamino)-1-(4-methylphenyl)propane-1,3-diol?
(1R,2R)-2-(benzylamino)-1-(4-methylphenyl)propane-1,3-diol has a molecular weight of 271.36 g/mol, XLogP of 2.18, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R)-2-(benzylamino)-1-(4-methylphenyl)propane-1,3-diol is sourced from PubChem (CID 160710690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).