(2R)-2-[benzyl-[2,2-bis(4-aminophenyl)ethyl]amino]-2-(3-nitro-4-phenylmethoxyphenyl)ethanol

C36H36N4O4 — CID 70142917

IUPAC(2R)-2-[benzyl-[2,2-bis(4-aminophenyl)ethyl]amino]-2-(3-nitro-4-phenylmethoxyphenyl)ethanol
SMILESNc1ccc(C(CN(Cc2ccccc2)[C@@H](CO)c2ccc(OCc3ccccc3)c([N+](=O)[O-])c2)c2ccc(N)cc2)cc1
InChIInChI=1S/C36H36N4O4/c37-31-16-11-28(12-17-31)33(29-13-18-32(38)19-14-29)23-39(22-26-7-3-1-4-8-26)35(24-41)30-15-20-36(34(21-30)40(42)43)44-25-27-9-5-2-6-10-27/h1-21,33,35,41H,22-25,37-38H2/t35-/m0/s1
InChIKeyYAYODNHBGZNOFC-DHUJRADRSA-N
MW588.71 g/mol
LogP6.71
Rot. Bonds13

About (2R)-2-[benzyl-[2,2-bis(4-aminophenyl)ethyl]amino]-2-(3-nitro-4-phenylmethoxyphenyl)ethanol

(2R)-2-[benzyl-[2,2-bis(4-aminophenyl)ethyl]amino]-2-(3-nitro-4-phenylmethoxyphenyl)ethanol (PubChem CID 70142917) has the molecular formula C36H36N4O4 and a molecular weight of 588.71 g/mol. Its IUPAC name is (2R)-2-[benzyl-[2,2-bis(4-aminophenyl)ethyl]amino]-2-(3-nitro-4-phenylmethoxyphenyl)ethanol.

Molecular Properties

Compound Name(2R)-2-[benzyl-[2,2-bis(4-aminophenyl)ethyl]amino]-2-(3-nitro-4-phenylmethoxyphenyl)ethanol
PubChem CID70142917
Molecular FormulaC36H36N4O4
Molecular Weight588.71 g/mol
Exact Mass588.27
IUPAC Name(2R)-2-[benzyl-[2,2-bis(4-aminophenyl)ethyl]amino]-2-(3-nitro-4-phenylmethoxyphenyl)ethanol
SMILESNc1ccc(C(CN(Cc2ccccc2)[C@@H](CO)c2ccc(OCc3ccccc3)c([N+](=O)[O-])c2)c2ccc(N)cc2)cc1
InChIInChI=1S/C36H36N4O4/c37-31-16-11-28(12-17-31)33(29-13-18-32(38)19-14-29)23-39(22-26-7-3-1-4-8-26)35(24-41)30-15-20-36(34(21-30)40(42)43)44-25-27-9-5-2-6-10-27/h1-21,33,35,41H,22-25,37-38H2/t35-/m0/s1
InChIKeyYAYODNHBGZNOFC-DHUJRADRSA-N
XLogP6.71
TPSA127.88 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.71
LogP ≤ 56.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[benzyl(propan-2-yl)amino]-1-(3-nitro-4-phenylmethoxyphenyl)ethanol
CID 13043269
(2R)-2-bromo-2-(3-nitro-4-phenylmethoxyphenyl)ethanol
CID 70144618
2-chloro-1-(3-nitro-4-phenylmethoxyphenyl)ethanol
CID 23434718
4-[2-[1-(3-nitro-4-phenylmethoxyphenyl)pentylamino]ethyl]aniline
CID 70411446
bis(3-nitro-4-phenylmethoxyphenyl)methanone
CID 21234669
N-[4-[2-[benzyl-[2-hydroxy-2-(3-nitro-4-phenylmethoxyphenyl)ethyl]amino]propyl]phenyl]acetamide
CID 54019489
[4-[2-[benzyl-[2-hydroxy-1-[3-(methanesulfonamido)-4-phenylmethoxyphenyl]ethyl]amino]-1-(4-propan-2-yloxycarbonyloxyphenyl)ethyl]phenyl] propan-2-yl carbonate
CID 70143475
3-nitro-4-phenylmethoxybenzenediazonium
CID 46187995
(3-nitro-4-phenylmethoxyphenyl)methanamine
CID 43319706
tert-butyl N-[4-[2-[benzyl-[(2R)-2-hydroxy-2-(3-nitro-4-phenylmethoxyphenyl)ethyl]amino]-1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]ethyl]phenyl]carbamate
CID 70144295
4-bromo-2-nitro-1-phenylmethoxybenzene
CID 11278242
4-chloro-2-nitro-1-phenylmethoxybenzene;5-chloro-2-phenylmethoxyaniline
CID 157392009

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[benzyl-[2,2-bis(4-aminophenyl)ethyl]amino]-2-(3-nitro-4-phenylmethoxyphenyl)ethanol?
The IUPAC name of (2R)-2-[benzyl-[2,2-bis(4-aminophenyl)ethyl]amino]-2-(3-nitro-4-phenylmethoxyphenyl)ethanol (CID 70142917) is (2R)-2-[benzyl-[2,2-bis(4-aminophenyl)ethyl]amino]-2-(3-nitro-4-phenylmethoxyphenyl)ethanol.
What is the SMILES notation for (2R)-2-[benzyl-[2,2-bis(4-aminophenyl)ethyl]amino]-2-(3-nitro-4-phenylmethoxyphenyl)ethanol?
The canonical SMILES for (2R)-2-[benzyl-[2,2-bis(4-aminophenyl)ethyl]amino]-2-(3-nitro-4-phenylmethoxyphenyl)ethanol is Nc1ccc(C(CN(Cc2ccccc2)[C@@H](CO)c2ccc(OCc3ccccc3)c([N+](=O)[O-])c2)c2ccc(N)cc2)cc1.
What is the InChIKey of (2R)-2-[benzyl-[2,2-bis(4-aminophenyl)ethyl]amino]-2-(3-nitro-4-phenylmethoxyphenyl)ethanol?
The InChIKey is YAYODNHBGZNOFC-DHUJRADRSA-N. The full InChI is InChI=1S/C36H36N4O4/c37-31-16-11-28(12-17-31)33(29-13-18-32(38)19-14-29)23-39(22-26-7-3-1-4-8-26)35(24-41)30-15-20-36(34(21-30)40(42)43)44-25-27-9-5-2-6-10-27/h1-21,33,35,41H,22-25,37-38H2/t35-/m0/s1.
What are the key properties of (2R)-2-[benzyl-[2,2-bis(4-aminophenyl)ethyl]amino]-2-(3-nitro-4-phenylmethoxyphenyl)ethanol?
(2R)-2-[benzyl-[2,2-bis(4-aminophenyl)ethyl]amino]-2-(3-nitro-4-phenylmethoxyphenyl)ethanol has a molecular weight of 588.71 g/mol, XLogP of 6.71, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[benzyl-[2,2-bis(4-aminophenyl)ethyl]amino]-2-(3-nitro-4-phenylmethoxyphenyl)ethanol is sourced from PubChem (CID 70142917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).