4-[2-(benzylamino)ethyl]phenol;methyl 5-[2-[benzyl-[2-(4-hydroxyphenyl)ethyl]amino]-1-hydroxyethyl]-2-phenylmethoxybenzoate

C47H50N2O6 — CID 158348022

IUPAC4-[2-(benzylamino)ethyl]phenol;methyl 5-[2-[benzyl-[2-(4-hydroxyphenyl)ethyl]amino]-1-hydroxyethyl]-2-phenylmethoxybenzoate
SMILESCOC(=O)c1cc(C(O)CN(CCc2ccc(O)cc2)Cc2ccccc2)ccc1OCc1ccccc1.Oc1ccc(CCNCc2ccccc2)cc1
InChIInChI=1S/C32H33NO5.C15H17NO/c1-37-32(36)29-20-27(14-17-31(29)38-23-26-10-6-3-7-11-26)30(35)22-33(21-25-8-4-2-5-9-25)19-18-24-12-15-28(34)16-13-24;17-15-8-6-13(7-9-15)10-11-16-12-14-4-2-1-3-5-14/h2-17,20,30,34-35H,18-19,21-23H2,1H3;1-9,16-17H,10-12H2
InChIKeyGRYZPLPCRKFYMK-UHFFFAOYSA-N
MW738.93 g/mol
LogP8.26
Rot. Bonds17

About 4-[2-(benzylamino)ethyl]phenol;methyl 5-[2-[benzyl-[2-(4-hydroxyphenyl)ethyl]amino]-1-hydroxyethyl]-2-phenylmethoxybenzoate

4-[2-(benzylamino)ethyl]phenol;methyl 5-[2-[benzyl-[2-(4-hydroxyphenyl)ethyl]amino]-1-hydroxyethyl]-2-phenylmethoxybenzoate (PubChem CID 158348022) has the molecular formula C47H50N2O6 and a molecular weight of 738.93 g/mol. Its IUPAC name is 4-[2-(benzylamino)ethyl]phenol;methyl 5-[2-[benzyl-[2-(4-hydroxyphenyl)ethyl]amino]-1-hydroxyethyl]-2-phenylmethoxybenzoate.

Molecular Properties

Compound Name4-[2-(benzylamino)ethyl]phenol;methyl 5-[2-[benzyl-[2-(4-hydroxyphenyl)ethyl]amino]-1-hydroxyethyl]-2-phenylmethoxybenzoate
PubChem CID158348022
Molecular FormulaC47H50N2O6
Molecular Weight738.93 g/mol
Exact Mass738.37
IUPAC Name4-[2-(benzylamino)ethyl]phenol;methyl 5-[2-[benzyl-[2-(4-hydroxyphenyl)ethyl]amino]-1-hydroxyethyl]-2-phenylmethoxybenzoate
SMILESCOC(=O)c1cc(C(O)CN(CCc2ccc(O)cc2)Cc2ccccc2)ccc1OCc1ccccc1.Oc1ccc(CCNCc2ccccc2)cc1
InChIInChI=1S/C32H33NO5.C15H17NO/c1-37-32(36)29-20-27(14-17-31(29)38-23-26-10-6-3-7-11-26)30(35)22-33(21-25-8-4-2-5-9-25)19-18-24-12-15-28(34)16-13-24;17-15-8-6-13(7-9-15)10-11-16-12-14-4-2-1-3-5-14/h2-17,20,30,34-35H,18-19,21-23H2,1H3;1-9,16-17H,10-12H2
InChIKeyGRYZPLPCRKFYMK-UHFFFAOYSA-N
XLogP8.26
TPSA111.49 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500738.93
LogP ≤ 58.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(benzylamino)ethyl]phenol;5-[(1R)-2-[benzyl-[2-(4-hydroxyphenyl)ethyl]amino]-1-hydroxyethyl]-8-phenylmethoxy-1H-quinolin-2-one;methane;5-[(2R)-oxiran-2-yl]-8-phenylmethoxy-1H-quinolin-2-one
CID 160627971
methyl 5-(butylaminomethyl)-2-phenylmethoxybenzoate
CID 171385082
(1R)-2-[benzyl-[2-[4-(4-methoxy-3-phenylanilino)phenyl]ethyl]amino]-1-[3-(hydroxymethyl)-4-phenylmethoxyphenyl]ethanol;molecular hydrogen
CID 160900654
N-[4-[2-[benzyl-[2-hydroxy-2-[3-(methanesulfonamido)-4-phenylmethoxyphenyl]ethyl]amino]ethyl]phenyl]-2-pyridin-2-ylacetamide
CID 46193479
5-[4-[2-[benzyl-[(2S)-2-(6-chloro-3-pyridinyl)-2-hydroxyethyl]amino]ethyl]phenyl]sulfonyl-2-phenylmethoxybenzamide
CID 87968113
2-[4-[2-[[2-(3-amino-4-phenylmethoxyphenyl)-2-hydroxyethyl]-benzylamino]ethyl]-2-pyridinyl]-N-phenylacetamide
CID 139775613
methyl N-[5-[2-(benzylamino)ethyl]-2-phenylmethoxyphenyl]carbamate
CID 71023999
N-[[5-[2-[benzyl-[6-(4-phenylbutoxy)hexyl]amino]-1-hydroxyethyl]-2-phenylmethoxyphenyl]methyl]methanesulfonamide
CID 19862674
3-[3-[benzyl-[2-[3,4-bis(phenylmethoxy)phenyl]-2-hydroxyethyl]amino]propyl]benzamide
CID 10393807
tert-butyl N-[2-[benzyl-[2-hydroxy-2-(3-nitro-4-phenylmethoxyphenyl)ethyl]amino]ethyl]carbamate
CID 25133563
2-[benzyl-[2-(3,4-dimethoxyphenyl)ethyl]amino]-1-(4-chlorophenyl)ethanol
CID 21450201
N-benzyl-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-2-phenylethanamine
CID 2845777

Frequently Asked Questions

What is the IUPAC name of 4-[2-(benzylamino)ethyl]phenol;methyl 5-[2-[benzyl-[2-(4-hydroxyphenyl)ethyl]amino]-1-hydroxyethyl]-2-phenylmethoxybenzoate?
The IUPAC name of 4-[2-(benzylamino)ethyl]phenol;methyl 5-[2-[benzyl-[2-(4-hydroxyphenyl)ethyl]amino]-1-hydroxyethyl]-2-phenylmethoxybenzoate (CID 158348022) is 4-[2-(benzylamino)ethyl]phenol;methyl 5-[2-[benzyl-[2-(4-hydroxyphenyl)ethyl]amino]-1-hydroxyethyl]-2-phenylmethoxybenzoate.
What is the SMILES notation for 4-[2-(benzylamino)ethyl]phenol;methyl 5-[2-[benzyl-[2-(4-hydroxyphenyl)ethyl]amino]-1-hydroxyethyl]-2-phenylmethoxybenzoate?
The canonical SMILES for 4-[2-(benzylamino)ethyl]phenol;methyl 5-[2-[benzyl-[2-(4-hydroxyphenyl)ethyl]amino]-1-hydroxyethyl]-2-phenylmethoxybenzoate is COC(=O)c1cc(C(O)CN(CCc2ccc(O)cc2)Cc2ccccc2)ccc1OCc1ccccc1.Oc1ccc(CCNCc2ccccc2)cc1.
What is the InChIKey of 4-[2-(benzylamino)ethyl]phenol;methyl 5-[2-[benzyl-[2-(4-hydroxyphenyl)ethyl]amino]-1-hydroxyethyl]-2-phenylmethoxybenzoate?
The InChIKey is GRYZPLPCRKFYMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33NO5.C15H17NO/c1-37-32(36)29-20-27(14-17-31(29)38-23-26-10-6-3-7-11-26)30(35)22-33(21-25-8-4-2-5-9-25)19-18-24-12-15-28(34)16-13-24;17-15-8-6-13(7-9-15)10-11-16-12-14-4-2-1-3-5-14/h2-17,20,30,34-35H,18-19,21-23H2,1H3;1-9,16-17H,10-12H2.
What are the key properties of 4-[2-(benzylamino)ethyl]phenol;methyl 5-[2-[benzyl-[2-(4-hydroxyphenyl)ethyl]amino]-1-hydroxyethyl]-2-phenylmethoxybenzoate?
4-[2-(benzylamino)ethyl]phenol;methyl 5-[2-[benzyl-[2-(4-hydroxyphenyl)ethyl]amino]-1-hydroxyethyl]-2-phenylmethoxybenzoate has a molecular weight of 738.93 g/mol, XLogP of 8.26, 17 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(benzylamino)ethyl]phenol;methyl 5-[2-[benzyl-[2-(4-hydroxyphenyl)ethyl]amino]-1-hydroxyethyl]-2-phenylmethoxybenzoate is sourced from PubChem (CID 158348022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).