tert-butyl N-[2-(4-aminophenyl)ethyl]-N-[2-hydroxy-2-(2-methyl-3-pyridinyl)ethyl]carbamate

C21H29N3O3 — CID 70245476

IUPACtert-butyl N-[2-(4-aminophenyl)ethyl]-N-[2-hydroxy-2-(2-methyl-3-pyridinyl)ethyl]carbamate
SMILESCc1ncccc1C(O)CN(CCc1ccc(N)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C21H29N3O3/c1-15-18(6-5-12-23-15)19(25)14-24(20(26)27-21(2,3)4)13-11-16-7-9-17(22)10-8-16/h5-10,12,19,25H,11,13-14,22H2,1-4H3
InChIKeyAGPISWNORHMCCJ-UHFFFAOYSA-N
MW371.48 g/mol
LogP3.49
Rot. Bonds6

About tert-butyl N-[2-(4-aminophenyl)ethyl]-N-[2-hydroxy-2-(2-methyl-3-pyridinyl)ethyl]carbamate

tert-butyl N-[2-(4-aminophenyl)ethyl]-N-[2-hydroxy-2-(2-methyl-3-pyridinyl)ethyl]carbamate (PubChem CID 70245476) has the molecular formula C21H29N3O3 and a molecular weight of 371.48 g/mol. Its IUPAC name is tert-butyl N-[2-(4-aminophenyl)ethyl]-N-[2-hydroxy-2-(2-methyl-3-pyridinyl)ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(4-aminophenyl)ethyl]-N-[2-hydroxy-2-(2-methyl-3-pyridinyl)ethyl]carbamate
PubChem CID70245476
Molecular FormulaC21H29N3O3
Molecular Weight371.48 g/mol
Exact Mass371.22
IUPAC Nametert-butyl N-[2-(4-aminophenyl)ethyl]-N-[2-hydroxy-2-(2-methyl-3-pyridinyl)ethyl]carbamate
SMILESCc1ncccc1C(O)CN(CCc1ccc(N)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C21H29N3O3/c1-15-18(6-5-12-23-15)19(25)14-24(20(26)27-21(2,3)4)13-11-16-7-9-17(22)10-8-16/h5-10,12,19,25H,11,13-14,22H2,1-4H3
InChIKeyAGPISWNORHMCCJ-UHFFFAOYSA-N
XLogP3.49
TPSA88.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.48
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[2-(4-aminophenyl)ethyl]-N-[(2S)-2-hydroxy-3-phenoxypropyl]carbamate
CID 54547220
tert-butyl N-[2-(4-aminophenyl)ethyl]-N-[2-hydroxy-2-(tetrazolo[1,5-a]pyridin-6-yl)ethyl]carbamate
CID 70249269
tert-butyl N-[2-(4-aminophenyl)ethyl]-N-methylcarbamate
CID 10083475
tert-butyl N-[2-[4-(2-chlorophenyl)phenyl]ethyl]-N-[(2R)-2-hydroxy-2-pyridin-3-ylethyl]carbamate
CID 151652416
(1R)-2-amino-1-(2-methyl-3-pyridinyl)ethanol
CID 96635768
tert-butyl N-[2-[4-[[2-(2-amino-5-methyl-1,3-thiazol-4-yl)acetyl]amino]phenyl]ethyl]-N-[(2R)-2-hydroxy-2-phenylethyl]carbamate
CID 46192553
tert-butyl N-[2-(3-chlorophenyl)-2-hydroxyethyl]-N-[2-[4-[4-(2-hydroxyethyl)phenyl]sulfonylphenyl]ethyl]carbamate
CID 90940097
2-[4-[2-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenoxy]acetic acid
CID 67874563
tert-butyl N-[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]-N-[2-[4-(4-hydroxyphenyl)sulfanylphenyl]ethyl]carbamate
CID 69056377
tert-butyl N-[(2R)-2-(4-aminophenyl)-2-hydroxyethyl]-N-[2-[4-[4-(3-hydroxypropylsulfonylcarbamoyl)-3-(2-methylpropyl)phenyl]phenyl]ethyl]carbamate
CID 91581941
tert-butyl N-[2-[4-(4-formyl-3-phenoxyphenyl)phenyl]ethyl]-N-(2-hydroxy-2-pyridin-3-ylethyl)carbamate
CID 22171568
tert-butyl N-[3-(4-aminophenyl)-3-hydroxypropyl]-N-propylcarbamate
CID 123841840

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(4-aminophenyl)ethyl]-N-[2-hydroxy-2-(2-methyl-3-pyridinyl)ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-(4-aminophenyl)ethyl]-N-[2-hydroxy-2-(2-methyl-3-pyridinyl)ethyl]carbamate (CID 70245476) is tert-butyl N-[2-(4-aminophenyl)ethyl]-N-[2-hydroxy-2-(2-methyl-3-pyridinyl)ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(4-aminophenyl)ethyl]-N-[2-hydroxy-2-(2-methyl-3-pyridinyl)ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-(4-aminophenyl)ethyl]-N-[2-hydroxy-2-(2-methyl-3-pyridinyl)ethyl]carbamate is Cc1ncccc1C(O)CN(CCc1ccc(N)cc1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-(4-aminophenyl)ethyl]-N-[2-hydroxy-2-(2-methyl-3-pyridinyl)ethyl]carbamate?
The InChIKey is AGPISWNORHMCCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O3/c1-15-18(6-5-12-23-15)19(25)14-24(20(26)27-21(2,3)4)13-11-16-7-9-17(22)10-8-16/h5-10,12,19,25H,11,13-14,22H2,1-4H3.
What are the key properties of tert-butyl N-[2-(4-aminophenyl)ethyl]-N-[2-hydroxy-2-(2-methyl-3-pyridinyl)ethyl]carbamate?
tert-butyl N-[2-(4-aminophenyl)ethyl]-N-[2-hydroxy-2-(2-methyl-3-pyridinyl)ethyl]carbamate has a molecular weight of 371.48 g/mol, XLogP of 3.49, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(4-aminophenyl)ethyl]-N-[2-hydroxy-2-(2-methyl-3-pyridinyl)ethyl]carbamate is sourced from PubChem (CID 70245476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).