tert-butyl N-[4-(2-amino-6-chlorophenyl)but-3-enyl]carbamate

C15H21ClN2O2 — CID 170490150

IUPACtert-butyl N-[4-(2-amino-6-chlorophenyl)but-3-enyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC=Cc1c(N)cccc1Cl
InChIInChI=1S/C15H21ClN2O2/c1-15(2,3)20-14(19)18-10-5-4-7-11-12(16)8-6-9-13(11)17/h4,6-9H,5,10,17H2,1-3H3,(H,18,19)
InChIKeyPNHNTNJOMMMOPT-UHFFFAOYSA-N
MW296.80 g/mol
LogP3.85
Rot. Bonds4

About tert-butyl N-[4-(2-amino-6-chlorophenyl)but-3-enyl]carbamate

tert-butyl N-[4-(2-amino-6-chlorophenyl)but-3-enyl]carbamate (PubChem CID 170490150) has the molecular formula C15H21ClN2O2 and a molecular weight of 296.80 g/mol. Its IUPAC name is tert-butyl N-[4-(2-amino-6-chlorophenyl)but-3-enyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-(2-amino-6-chlorophenyl)but-3-enyl]carbamate
PubChem CID170490150
Molecular FormulaC15H21ClN2O2
Molecular Weight296.80 g/mol
Exact Mass296.13
IUPAC Nametert-butyl N-[4-(2-amino-6-chlorophenyl)but-3-enyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC=Cc1c(N)cccc1Cl
InChIInChI=1S/C15H21ClN2O2/c1-15(2,3)20-14(19)18-10-5-4-7-11-12(16)8-6-9-13(11)17/h4,6-9H,5,10,17H2,1-3H3,(H,18,19)
InChIKeyPNHNTNJOMMMOPT-UHFFFAOYSA-N
XLogP3.85
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.80
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(2,6-dihydroxyphenyl)but-3-enyl]carbamate
CID 170490025
tert-butyl N-[4-(3-chloro-2-pyridinyl)but-3-enyl]carbamate
CID 170489906
tert-butyl N-[4-(5-aminonaphthalen-1-yl)but-3-enyl]carbamate
CID 170491208
2-chloro-6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-enyl]benzoic acid
CID 170490709
tert-butyl N-[2-(2-amino-6-chloroanilino)ethyl]carbamate
CID 114518019
tert-butyl N-[4-(2,6-diformylphenyl)but-3-enyl]carbamate
CID 170490740
tert-butyl N-[4-(2-fluoro-6-formylphenyl)but-3-enyl]carbamate
CID 170490341
tert-butyl N-[4-(2,3,6-trifluorophenyl)but-3-enyl]carbamate
CID 170490252
tert-butyl N-[4-(2-chloro-5-hydroxyphenyl)but-3-enyl]carbamate
CID 170490027
tert-butyl N-[4-(2-amino-5-bromophenyl)but-3-enyl]carbamate
CID 170491530
tert-butyl N-[4-(3-chloro-4-hydroxyphenyl)but-3-enyl]carbamate
CID 170490032
tert-butyl N-[4-(3-amino-4-methoxyphenyl)but-3-enyl]carbamate
CID 170490557

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-(2-amino-6-chlorophenyl)but-3-enyl]carbamate?
The IUPAC name of tert-butyl N-[4-(2-amino-6-chlorophenyl)but-3-enyl]carbamate (CID 170490150) is tert-butyl N-[4-(2-amino-6-chlorophenyl)but-3-enyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-(2-amino-6-chlorophenyl)but-3-enyl]carbamate?
The canonical SMILES for tert-butyl N-[4-(2-amino-6-chlorophenyl)but-3-enyl]carbamate is CC(C)(C)OC(=O)NCCC=Cc1c(N)cccc1Cl.
What is the InChIKey of tert-butyl N-[4-(2-amino-6-chlorophenyl)but-3-enyl]carbamate?
The InChIKey is PNHNTNJOMMMOPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN2O2/c1-15(2,3)20-14(19)18-10-5-4-7-11-12(16)8-6-9-13(11)17/h4,6-9H,5,10,17H2,1-3H3,(H,18,19).
What are the key properties of tert-butyl N-[4-(2-amino-6-chlorophenyl)but-3-enyl]carbamate?
tert-butyl N-[4-(2-amino-6-chlorophenyl)but-3-enyl]carbamate has a molecular weight of 296.80 g/mol, XLogP of 3.85, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-(2-amino-6-chlorophenyl)but-3-enyl]carbamate is sourced from PubChem (CID 170490150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).