tert-butyl N-[4-[3-(2-aminoethyl)phenyl]-3,4-dihydroxybutyl]carbamate

C17H28N2O4 — CID 171884897

IUPACtert-butyl N-[4-[3-(2-aminoethyl)phenyl]-3,4-dihydroxybutyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC(O)C(O)c1cccc(CCN)c1
InChIInChI=1S/C17H28N2O4/c1-17(2,3)23-16(22)19-10-8-14(20)15(21)13-6-4-5-12(11-13)7-9-18/h4-6,11,14-15,20-21H,7-10,18H2,1-3H3,(H,19,22)
InChIKeyCZGRWJFLBIBTJX-UHFFFAOYSA-N
MW324.42 g/mol
LogP1.50
Rot. Bonds7

About tert-butyl N-[4-[3-(2-aminoethyl)phenyl]-3,4-dihydroxybutyl]carbamate

tert-butyl N-[4-[3-(2-aminoethyl)phenyl]-3,4-dihydroxybutyl]carbamate (PubChem CID 171884897) has the molecular formula C17H28N2O4 and a molecular weight of 324.42 g/mol. Its IUPAC name is tert-butyl N-[4-[3-(2-aminoethyl)phenyl]-3,4-dihydroxybutyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[3-(2-aminoethyl)phenyl]-3,4-dihydroxybutyl]carbamate
PubChem CID171884897
Molecular FormulaC17H28N2O4
Molecular Weight324.42 g/mol
Exact Mass324.20
IUPAC Nametert-butyl N-[4-[3-(2-aminoethyl)phenyl]-3,4-dihydroxybutyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC(O)C(O)c1cccc(CCN)c1
InChIInChI=1S/C17H28N2O4/c1-17(2,3)23-16(22)19-10-8-14(20)15(21)13-6-4-5-12(11-13)7-9-18/h4-6,11,14-15,20-21H,7-10,18H2,1-3H3,(H,19,22)
InChIKeyCZGRWJFLBIBTJX-UHFFFAOYSA-N
XLogP1.50
TPSA104.81 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.42
LogP ≤ 51.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

3-[3-[1,2-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]phenyl]propanoic acid
CID 171885405
N-[4-[3-(2-aminoethyl)phenyl]-3,4-dihydroxybutyl]acetamide
CID 171883105
tert-butyl N-[4-(3-acetylphenyl)-3,4-dihydroxybutyl]carbamate
CID 171884764
tert-butyl N-[3,4-dihydroxy-4-(3-methylsulfonylphenyl)butyl]carbamate
CID 171885097
tert-butyl N-[4-(4-fluoro-3-hydroxyphenyl)-3,4-dihydroxybutyl]carbamate
CID 171884447
tert-butyl N-[4-(3,5-dimethylphenyl)-3,4-dihydroxybutyl]carbamate
CID 171884388
tert-butyl N-[4-(2-amino-4-pyridinyl)-3,4-dihydroxybutyl]carbamate
CID 171884300
tert-butyl N-[3,4-dihydroxy-4-(4-propan-2-ylphenyl)butyl]carbamate
CID 171884677
tert-butyl N-[3,4-dihydroxy-4-(4-hydroxyphenyl)butyl]carbamate
CID 171884279
tert-butyl N-[4-[3-fluoro-4-(trifluoromethyl)phenyl]-3,4-dihydroxybutyl]carbamate
CID 171885371
tert-butyl N-[4-[4-fluoro-3-(hydroxymethyl)phenyl]-3,4-dihydroxybutyl]carbamate
CID 171884743
methyl 2,3-dihydroxy-3-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]propanoate
CID 171865086

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[3-(2-aminoethyl)phenyl]-3,4-dihydroxybutyl]carbamate?
The IUPAC name of tert-butyl N-[4-[3-(2-aminoethyl)phenyl]-3,4-dihydroxybutyl]carbamate (CID 171884897) is tert-butyl N-[4-[3-(2-aminoethyl)phenyl]-3,4-dihydroxybutyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[3-(2-aminoethyl)phenyl]-3,4-dihydroxybutyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[3-(2-aminoethyl)phenyl]-3,4-dihydroxybutyl]carbamate is CC(C)(C)OC(=O)NCCC(O)C(O)c1cccc(CCN)c1.
What is the InChIKey of tert-butyl N-[4-[3-(2-aminoethyl)phenyl]-3,4-dihydroxybutyl]carbamate?
The InChIKey is CZGRWJFLBIBTJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2O4/c1-17(2,3)23-16(22)19-10-8-14(20)15(21)13-6-4-5-12(11-13)7-9-18/h4-6,11,14-15,20-21H,7-10,18H2,1-3H3,(H,19,22).
What are the key properties of tert-butyl N-[4-[3-(2-aminoethyl)phenyl]-3,4-dihydroxybutyl]carbamate?
tert-butyl N-[4-[3-(2-aminoethyl)phenyl]-3,4-dihydroxybutyl]carbamate has a molecular weight of 324.42 g/mol, XLogP of 1.50, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[3-(2-aminoethyl)phenyl]-3,4-dihydroxybutyl]carbamate is sourced from PubChem (CID 171884897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).