2-(benzylamino)-1-phenylethanol;2-[[benzyl-(2-hydroxy-2-phenylethyl)amino]methyl]piperidine-1-carboxylic acid

C37H45N3O4 — CID 135357861

IUPAC2-(benzylamino)-1-phenylethanol;2-[[benzyl-(2-hydroxy-2-phenylethyl)amino]methyl]piperidine-1-carboxylic acid
SMILESO=C(O)N1CCCCC1CN(Cc1ccccc1)CC(O)c1ccccc1.OC(CNCc1ccccc1)c1ccccc1
InChIInChI=1S/C22H28N2O3.C15H17NO/c25-21(19-11-5-2-6-12-19)17-23(15-18-9-3-1-4-10-18)16-20-13-7-8-14-24(20)22(26)27;17-15(14-9-5-2-6-10-14)12-16-11-13-7-3-1-4-8-13/h1-6,9-12,20-21,25H,7-8,13-17H2,(H,26,27);1-10,15-17H,11-12H2
InChIKeyFEADQJJTSADXTO-UHFFFAOYSA-N
MW595.78 g/mol
LogP6.26
Rot. Bonds12

About 2-(benzylamino)-1-phenylethanol;2-[[benzyl-(2-hydroxy-2-phenylethyl)amino]methyl]piperidine-1-carboxylic acid

2-(benzylamino)-1-phenylethanol;2-[[benzyl-(2-hydroxy-2-phenylethyl)amino]methyl]piperidine-1-carboxylic acid (PubChem CID 135357861) has the molecular formula C37H45N3O4 and a molecular weight of 595.78 g/mol. Its IUPAC name is 2-(benzylamino)-1-phenylethanol;2-[[benzyl-(2-hydroxy-2-phenylethyl)amino]methyl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name2-(benzylamino)-1-phenylethanol;2-[[benzyl-(2-hydroxy-2-phenylethyl)amino]methyl]piperidine-1-carboxylic acid
PubChem CID135357861
Molecular FormulaC37H45N3O4
Molecular Weight595.78 g/mol
Exact Mass595.34
IUPAC Name2-(benzylamino)-1-phenylethanol;2-[[benzyl-(2-hydroxy-2-phenylethyl)amino]methyl]piperidine-1-carboxylic acid
SMILESO=C(O)N1CCCCC1CN(Cc1ccccc1)CC(O)c1ccccc1.OC(CNCc1ccccc1)c1ccccc1
InChIInChI=1S/C22H28N2O3.C15H17NO/c25-21(19-11-5-2-6-12-19)17-23(15-18-9-3-1-4-10-18)16-20-13-7-8-14-24(20)22(26)27;17-15(14-9-5-2-6-10-14)12-16-11-13-7-3-1-4-8-13/h1-6,9-12,20-21,25H,7-8,13-17H2,(H,26,27);1-10,15-17H,11-12H2
InChIKeyFEADQJJTSADXTO-UHFFFAOYSA-N
XLogP6.26
TPSA96.27 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.78
LogP ≤ 56.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 2-(benzylamino)-1-phenylethanol;2-[[benzyl-(2-hydroxy-2-phenylethyl)amino]methyl]piperidine-1-carboxylic acid with MolForge

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Related Compounds

2-[[benzyl(2-hydroxyethyl)amino]methyl]piperidine-1-carboxylic acid
CID 175063335
N-[(2S)-2-hydroxy-2-phenylethyl]cyclopentanecarboxamide
CID 93032915
2-[[(4-ethynylphenyl)methyl-(2-hydroxyethyl)amino]methyl]piperidine-1-carboxylic acid
CID 135357731
2-(benzylamino)azepane-1-carboxylic acid
CID 69150253
2-amino-1-[2-[[benzyl(propan-2-yl)amino]methyl]piperidin-1-yl]ethanone
CID 66567140
2-[ethyl-[[(2S)-1-phenylmethoxycarbonylpiperidin-2-yl]methyl]amino]acetic acid
CID 96552254
2-[benzyl(2-hydroxyiminopropyl)amino]-1-phenylethanol
CID 88812154
2-[(2-hydroxy-2-phenylethyl)amino]-1-piperidin-1-ylethanone
CID 43392858
2-[[4-(benzenesulfonyl)phenyl]methylamino]-1-phenylethanol
CID 76673609
2-(benzylamino)-1-(4-phenylphenyl)ethanol
CID 12526842
4-[[[2-(2-hydroxy-2-phenylethyl)pyrrolidine-1-carbonyl]amino]methyl]benzoic acid
CID 122020978
tert-butyl (2R)-2-[(2S)-2-hydroxy-2-phenylethyl]piperidine-1-carboxylate
CID 11197513

Frequently Asked Questions

What is the IUPAC name of 2-(benzylamino)-1-phenylethanol;2-[[benzyl-(2-hydroxy-2-phenylethyl)amino]methyl]piperidine-1-carboxylic acid?
The IUPAC name of 2-(benzylamino)-1-phenylethanol;2-[[benzyl-(2-hydroxy-2-phenylethyl)amino]methyl]piperidine-1-carboxylic acid (CID 135357861) is 2-(benzylamino)-1-phenylethanol;2-[[benzyl-(2-hydroxy-2-phenylethyl)amino]methyl]piperidine-1-carboxylic acid.
What is the SMILES notation for 2-(benzylamino)-1-phenylethanol;2-[[benzyl-(2-hydroxy-2-phenylethyl)amino]methyl]piperidine-1-carboxylic acid?
The canonical SMILES for 2-(benzylamino)-1-phenylethanol;2-[[benzyl-(2-hydroxy-2-phenylethyl)amino]methyl]piperidine-1-carboxylic acid is O=C(O)N1CCCCC1CN(Cc1ccccc1)CC(O)c1ccccc1.OC(CNCc1ccccc1)c1ccccc1.
What is the InChIKey of 2-(benzylamino)-1-phenylethanol;2-[[benzyl-(2-hydroxy-2-phenylethyl)amino]methyl]piperidine-1-carboxylic acid?
The InChIKey is FEADQJJTSADXTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O3.C15H17NO/c25-21(19-11-5-2-6-12-19)17-23(15-18-9-3-1-4-10-18)16-20-13-7-8-14-24(20)22(26)27;17-15(14-9-5-2-6-10-14)12-16-11-13-7-3-1-4-8-13/h1-6,9-12,20-21,25H,7-8,13-17H2,(H,26,27);1-10,15-17H,11-12H2.
What are the key properties of 2-(benzylamino)-1-phenylethanol;2-[[benzyl-(2-hydroxy-2-phenylethyl)amino]methyl]piperidine-1-carboxylic acid?
2-(benzylamino)-1-phenylethanol;2-[[benzyl-(2-hydroxy-2-phenylethyl)amino]methyl]piperidine-1-carboxylic acid has a molecular weight of 595.78 g/mol, XLogP of 6.26, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzylamino)-1-phenylethanol;2-[[benzyl-(2-hydroxy-2-phenylethyl)amino]methyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 135357861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).