(2S)-1-[2-(benzylamino)ethylamino]-3-phenoxypropan-2-ol

C18H24N2O2 — CID 129389592

IUPAC(2S)-1-[2-(benzylamino)ethylamino]-3-phenoxypropan-2-ol
SMILESO[C@@H](CNCCNCc1ccccc1)COc1ccccc1
InChIInChI=1S/C18H24N2O2/c21-17(15-22-18-9-5-2-6-10-18)14-20-12-11-19-13-16-7-3-1-4-8-16/h1-10,17,19-21H,11-15H2/t17-/m0/s1
InChIKeyUPMONSURRUVNLD-KRWDZBQOSA-N
MW300.40 g/mol
LogP1.81
Rot. Bonds10

About (2S)-1-[2-(benzylamino)ethylamino]-3-phenoxypropan-2-ol

(2S)-1-[2-(benzylamino)ethylamino]-3-phenoxypropan-2-ol (PubChem CID 129389592) has the molecular formula C18H24N2O2 and a molecular weight of 300.40 g/mol. Its IUPAC name is (2S)-1-[2-(benzylamino)ethylamino]-3-phenoxypropan-2-ol.

Molecular Properties

Compound Name(2S)-1-[2-(benzylamino)ethylamino]-3-phenoxypropan-2-ol
PubChem CID129389592
Molecular FormulaC18H24N2O2
Molecular Weight300.40 g/mol
Exact Mass300.18
IUPAC Name(2S)-1-[2-(benzylamino)ethylamino]-3-phenoxypropan-2-ol
SMILESO[C@@H](CNCCNCc1ccccc1)COc1ccccc1
InChIInChI=1S/C18H24N2O2/c21-17(15-22-18-9-5-2-6-10-18)14-20-12-11-19-13-16-7-3-1-4-8-16/h1-10,17,19-21H,11-15H2/t17-/m0/s1
InChIKeyUPMONSURRUVNLD-KRWDZBQOSA-N
XLogP1.81
TPSA53.52 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.40
LogP ≤ 51.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2R)-1-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]-3-phenoxypropan-2-ol
CID 7037801
(2R)-1-[4-[(2R)-2-hydroxy-3-(2-phenylethylamino)propoxy]phenoxy]-3-(2-phenylethylamino)propan-2-ol
CID 41066855
1-(benzylamino)-3-(4-bromophenoxy)propan-2-ol
CID 10359618
1-[(4-methylphenyl)methylamino]-3-phenoxypropan-2-ol
CID 54856606
1-(benzylamino)-3-(4-tert-butylphenoxy)propan-2-ol;hydrochloride
CID 10405576
4-[2-[(2-hydroxy-3-phenoxypropyl)amino]ethyl]phenol
CID 12541329
1-(benzylamino)-3-phenoxypropan-2-ol;ethane;methyl 2-methoxyacetate
CID 91403066
1-(benzylamino)-3-(4-nitrophenoxy)propan-2-ol
CID 42614705
(2R)-1-phenoxy-3-(2-phenylsulfanylethylamino)propan-2-ol
CID 10685878
1-[2-(2,6-dichloroanilino)ethylamino]-3-phenoxypropan-2-ol
CID 3054449
1-[2-(2-methylpropoxy)ethylamino]-3-phenoxypropan-2-ol
CID 115585680
(2R)-1-(3-ethylphenoxy)-3-(2-phenylethylamino)propan-2-ol
CID 2114693

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-(benzylamino)ethylamino]-3-phenoxypropan-2-ol?
The IUPAC name of (2S)-1-[2-(benzylamino)ethylamino]-3-phenoxypropan-2-ol (CID 129389592) is (2S)-1-[2-(benzylamino)ethylamino]-3-phenoxypropan-2-ol.
What is the SMILES notation for (2S)-1-[2-(benzylamino)ethylamino]-3-phenoxypropan-2-ol?
The canonical SMILES for (2S)-1-[2-(benzylamino)ethylamino]-3-phenoxypropan-2-ol is O[C@@H](CNCCNCc1ccccc1)COc1ccccc1.
What is the InChIKey of (2S)-1-[2-(benzylamino)ethylamino]-3-phenoxypropan-2-ol?
The InChIKey is UPMONSURRUVNLD-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H24N2O2/c21-17(15-22-18-9-5-2-6-10-18)14-20-12-11-19-13-16-7-3-1-4-8-16/h1-10,17,19-21H,11-15H2/t17-/m0/s1.
What are the key properties of (2S)-1-[2-(benzylamino)ethylamino]-3-phenoxypropan-2-ol?
(2S)-1-[2-(benzylamino)ethylamino]-3-phenoxypropan-2-ol has a molecular weight of 300.40 g/mol, XLogP of 1.81, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-(benzylamino)ethylamino]-3-phenoxypropan-2-ol is sourced from PubChem (CID 129389592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).