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

C14H19ClN2O2 — CID 169467176

IUPACtert-butyl N-[3-(4-amino-3-chlorophenyl)prop-2-enyl]carbamate
SMILESCC(C)(C)OC(=O)NCC=Cc1ccc(N)c(Cl)c1
InChIInChI=1S/C14H19ClN2O2/c1-14(2,3)19-13(18)17-8-4-5-10-6-7-12(16)11(15)9-10/h4-7,9H,8,16H2,1-3H3,(H,17,18)
InChIKeyWINGLFIGYVECAM-UHFFFAOYSA-N
MW282.77 g/mol
LogP3.46
Rot. Bonds3

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

tert-butyl N-[3-(4-amino-3-chlorophenyl)prop-2-enyl]carbamate (PubChem CID 169467176) has the molecular formula C14H19ClN2O2 and a molecular weight of 282.77 g/mol. Its IUPAC name is tert-butyl N-[3-(4-amino-3-chlorophenyl)prop-2-enyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(4-amino-3-chlorophenyl)prop-2-enyl]carbamate
PubChem CID169467176
Molecular FormulaC14H19ClN2O2
Molecular Weight282.77 g/mol
Exact Mass282.11
IUPAC Nametert-butyl N-[3-(4-amino-3-chlorophenyl)prop-2-enyl]carbamate
SMILESCC(C)(C)OC(=O)NCC=Cc1ccc(N)c(Cl)c1
InChIInChI=1S/C14H19ClN2O2/c1-14(2,3)19-13(18)17-8-4-5-10-6-7-12(16)11(15)9-10/h4-7,9H,8,16H2,1-3H3,(H,17,18)
InChIKeyWINGLFIGYVECAM-UHFFFAOYSA-N
XLogP3.46
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.77
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[3-(3-amino-4-methoxyphenyl)prop-2-enyl]carbamate
CID 169467599
tert-butyl N-[3-(3-bromo-4-chlorophenyl)prop-2-enyl]carbamate
CID 169468558
tert-butyl N-[3-(5-amino-2-chlorophenyl)prop-2-enyl]carbamate
CID 169467171
tert-butyl N-[3-(3-chloro-5-formylphenyl)prop-2-enyl]carbamate
CID 169467394
tert-butyl N-[3-(4-carbamoylphenyl)prop-2-enyl]carbamate
CID 169467603
tert-butyl N-[3-[3-(hydroxymethyl)-4-methylphenyl]prop-2-enyl]carbamate
CID 169467416
tert-butyl N-[(E)-3-(4-fluorophenyl)prop-2-enyl]carbamate
CID 102440441
tert-butyl N-[3-(4-methoxy-3-methylphenyl)prop-2-enyl]carbamate
CID 169467402
tert-butyl N-[4-(3-chloro-4-hydroxyphenyl)but-3-enyl]carbamate
CID 170490032
(E)-3-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]phenyl]prop-2-enoic acid
CID 169468034
tert-butyl N-[3-[4-(hydroxymethyl)phenyl]prop-2-enyl]carbamate
CID 169467097
2-fluoro-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]benzoic acid
CID 169467747

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(4-amino-3-chlorophenyl)prop-2-enyl]carbamate?
The IUPAC name of tert-butyl N-[3-(4-amino-3-chlorophenyl)prop-2-enyl]carbamate (CID 169467176) is tert-butyl N-[3-(4-amino-3-chlorophenyl)prop-2-enyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-(4-amino-3-chlorophenyl)prop-2-enyl]carbamate?
The canonical SMILES for tert-butyl N-[3-(4-amino-3-chlorophenyl)prop-2-enyl]carbamate is CC(C)(C)OC(=O)NCC=Cc1ccc(N)c(Cl)c1.
What is the InChIKey of tert-butyl N-[3-(4-amino-3-chlorophenyl)prop-2-enyl]carbamate?
The InChIKey is WINGLFIGYVECAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2O2/c1-14(2,3)19-13(18)17-8-4-5-10-6-7-12(16)11(15)9-10/h4-7,9H,8,16H2,1-3H3,(H,17,18).
What are the key properties of tert-butyl N-[3-(4-amino-3-chlorophenyl)prop-2-enyl]carbamate?
tert-butyl N-[3-(4-amino-3-chlorophenyl)prop-2-enyl]carbamate has a molecular weight of 282.77 g/mol, XLogP of 3.46, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(4-amino-3-chlorophenyl)prop-2-enyl]carbamate is sourced from PubChem (CID 169467176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).