tert-butyl N-[4-(2-amino-4-methoxyphenyl)but-3-enyl]carbamate

C16H24N2O3 — CID 170490551

IUPACtert-butyl N-[4-(2-amino-4-methoxyphenyl)but-3-enyl]carbamate
SMILESCOc1ccc(C=CCCNC(=O)OC(C)(C)C)c(N)c1
InChIInChI=1S/C16H24N2O3/c1-16(2,3)21-15(19)18-10-6-5-7-12-8-9-13(20-4)11-14(12)17/h5,7-9,11H,6,10,17H2,1-4H3,(H,18,19)
InChIKeyBBNLLQYPJSXQNL-UHFFFAOYSA-N
MW292.38 g/mol
LogP3.21
Rot. Bonds5

About tert-butyl N-[4-(2-amino-4-methoxyphenyl)but-3-enyl]carbamate

tert-butyl N-[4-(2-amino-4-methoxyphenyl)but-3-enyl]carbamate (PubChem CID 170490551) has the molecular formula C16H24N2O3 and a molecular weight of 292.38 g/mol. Its IUPAC name is tert-butyl N-[4-(2-amino-4-methoxyphenyl)but-3-enyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-(2-amino-4-methoxyphenyl)but-3-enyl]carbamate
PubChem CID170490551
Molecular FormulaC16H24N2O3
Molecular Weight292.38 g/mol
Exact Mass292.18
IUPAC Nametert-butyl N-[4-(2-amino-4-methoxyphenyl)but-3-enyl]carbamate
SMILESCOc1ccc(C=CCCNC(=O)OC(C)(C)C)c(N)c1
InChIInChI=1S/C16H24N2O3/c1-16(2,3)21-15(19)18-10-6-5-7-12-8-9-13(20-4)11-14(12)17/h5,7-9,11H,6,10,17H2,1-4H3,(H,18,19)
InChIKeyBBNLLQYPJSXQNL-UHFFFAOYSA-N
XLogP3.21
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[4-(5-methoxy-2-methylphenyl)but-3-enyl]carbamate
CID 170490363
tert-butyl N-[4-(2-amino-5-bromophenyl)but-3-enyl]carbamate
CID 170491530
tert-butyl N-[4-(3-amino-4-methoxyphenyl)but-3-enyl]carbamate
CID 170490557
tert-butyl N-[4-(4,5-diamino-2-methylphenyl)but-3-enyl]carbamate
CID 170490406
tert-butyl N-[4-(2-formyl-4,5-dimethoxyphenyl)but-3-enyl]carbamate
CID 170491319
tert-butyl N-[4-(2-methoxy-5-methylphenyl)but-3-enyl]carbamate
CID 170490365
tert-butyl N-[4-(5-aminonaphthalen-1-yl)but-3-enyl]carbamate
CID 170491208
tert-butyl N-[4-[2-hydroxy-4-(trifluoromethoxy)phenyl]but-3-enyl]carbamate
CID 170491286
ethyl 4-amino-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-enyl]benzoate
CID 170491355
tert-butyl N-[4-(2-formyl-4-hydroxyphenyl)but-3-enyl]carbamate
CID 170490295
tert-butyl N-[4-(5-chloro-2-methoxyphenyl)but-3-enyl]carbamate
CID 170490325
tert-butyl N-[3-(4-methoxy-2-nitrophenyl)prop-2-enyl]carbamate
CID 169468181

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-(2-amino-4-methoxyphenyl)but-3-enyl]carbamate?
The IUPAC name of tert-butyl N-[4-(2-amino-4-methoxyphenyl)but-3-enyl]carbamate (CID 170490551) is tert-butyl N-[4-(2-amino-4-methoxyphenyl)but-3-enyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-(2-amino-4-methoxyphenyl)but-3-enyl]carbamate?
The canonical SMILES for tert-butyl N-[4-(2-amino-4-methoxyphenyl)but-3-enyl]carbamate is COc1ccc(C=CCCNC(=O)OC(C)(C)C)c(N)c1.
What is the InChIKey of tert-butyl N-[4-(2-amino-4-methoxyphenyl)but-3-enyl]carbamate?
The InChIKey is BBNLLQYPJSXQNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O3/c1-16(2,3)21-15(19)18-10-6-5-7-12-8-9-13(20-4)11-14(12)17/h5,7-9,11H,6,10,17H2,1-4H3,(H,18,19).
What are the key properties of tert-butyl N-[4-(2-amino-4-methoxyphenyl)but-3-enyl]carbamate?
tert-butyl N-[4-(2-amino-4-methoxyphenyl)but-3-enyl]carbamate has a molecular weight of 292.38 g/mol, XLogP of 3.21, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-(2-amino-4-methoxyphenyl)but-3-enyl]carbamate is sourced from PubChem (CID 170490551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).