tert-butyl N-[3-amino-4-(2,4-dimethylphenyl)-4-hydroxybutyl]carbamate

C17H28N2O3 — CID 83928007

IUPACtert-butyl N-[3-amino-4-(2,4-dimethylphenyl)-4-hydroxybutyl]carbamate
SMILESCc1ccc(C(O)C(N)CCNC(=O)OC(C)(C)C)c(C)c1
InChIInChI=1S/C17H28N2O3/c1-11-6-7-13(12(2)10-11)15(20)14(18)8-9-19-16(21)22-17(3,4)5/h6-7,10,14-15,20H,8-9,18H2,1-5H3,(H,19,21)
InChIKeyCSSWRMLPOOTDKA-UHFFFAOYSA-N
MW308.42 g/mol
LogP2.58
Rot. Bonds5

About tert-butyl N-[3-amino-4-(2,4-dimethylphenyl)-4-hydroxybutyl]carbamate

tert-butyl N-[3-amino-4-(2,4-dimethylphenyl)-4-hydroxybutyl]carbamate (PubChem CID 83928007) has the molecular formula C17H28N2O3 and a molecular weight of 308.42 g/mol. Its IUPAC name is tert-butyl N-[3-amino-4-(2,4-dimethylphenyl)-4-hydroxybutyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-amino-4-(2,4-dimethylphenyl)-4-hydroxybutyl]carbamate
PubChem CID83928007
Molecular FormulaC17H28N2O3
Molecular Weight308.42 g/mol
Exact Mass308.21
IUPAC Nametert-butyl N-[3-amino-4-(2,4-dimethylphenyl)-4-hydroxybutyl]carbamate
SMILESCc1ccc(C(O)C(N)CCNC(=O)OC(C)(C)C)c(C)c1
InChIInChI=1S/C17H28N2O3/c1-11-6-7-13(12(2)10-11)15(20)14(18)8-9-19-16(21)22-17(3,4)5/h6-7,10,14-15,20H,8-9,18H2,1-5H3,(H,19,21)
InChIKeyCSSWRMLPOOTDKA-UHFFFAOYSA-N
XLogP2.58
TPSA84.58 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.42
LogP ≤ 52.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[3-amino-4-(2,5-difluorophenyl)-4-hydroxybutyl]carbamate
CID 83936067
tert-butyl N-[3,4-dihydroxy-4-(4-hydroxy-2-methylphenyl)butyl]carbamate
CID 171884463
tert-butyl N-[4-(2-chloro-4-methylphenyl)-3,4-dihydroxybutyl]carbamate
CID 171884375
tert-butyl N-[3-(2,5-dimethylphenyl)-2,3-dihydroxypropyl]carbamate
CID 170831671
tert-butyl N-[3-amino-4-hydroxy-4-(3-hydroxyphenyl)butyl]carbamate
CID 83930271
tert-butyl N-[4-(2-cyano-4-methylphenyl)-3,4-dihydroxybutyl]carbamate
CID 171884905
tert-butyl N-(3-amino-4-hydroxy-4-thiophen-3-ylbutyl)carbamate
CID 83927676
tert-butyl N-[3-amino-4-(3-chlorophenyl)-4-hydroxybutyl]carbamate
CID 83924561
tert-butyl N-[2,3-dihydroxy-3-(4-hydroxy-2-methylphenyl)propyl]carbamate
CID 170831737
tert-butyl N-[4-(5-formyl-2-methylphenyl)-3,4-dihydroxybutyl]carbamate
CID 171884784
tert-butyl N-[4-(3,5-dimethylphenyl)-3,4-dihydroxybutyl]carbamate
CID 171884388
tert-butyl N-[3-(4,5-diamino-2-methylphenyl)-2,3-dihydroxypropyl]carbamate
CID 170832087

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-amino-4-(2,4-dimethylphenyl)-4-hydroxybutyl]carbamate?
The IUPAC name of tert-butyl N-[3-amino-4-(2,4-dimethylphenyl)-4-hydroxybutyl]carbamate (CID 83928007) is tert-butyl N-[3-amino-4-(2,4-dimethylphenyl)-4-hydroxybutyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-amino-4-(2,4-dimethylphenyl)-4-hydroxybutyl]carbamate?
The canonical SMILES for tert-butyl N-[3-amino-4-(2,4-dimethylphenyl)-4-hydroxybutyl]carbamate is Cc1ccc(C(O)C(N)CCNC(=O)OC(C)(C)C)c(C)c1.
What is the InChIKey of tert-butyl N-[3-amino-4-(2,4-dimethylphenyl)-4-hydroxybutyl]carbamate?
The InChIKey is CSSWRMLPOOTDKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2O3/c1-11-6-7-13(12(2)10-11)15(20)14(18)8-9-19-16(21)22-17(3,4)5/h6-7,10,14-15,20H,8-9,18H2,1-5H3,(H,19,21).
What are the key properties of tert-butyl N-[3-amino-4-(2,4-dimethylphenyl)-4-hydroxybutyl]carbamate?
tert-butyl N-[3-amino-4-(2,4-dimethylphenyl)-4-hydroxybutyl]carbamate has a molecular weight of 308.42 g/mol, XLogP of 2.58, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-amino-4-(2,4-dimethylphenyl)-4-hydroxybutyl]carbamate is sourced from PubChem (CID 83928007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).