tert-butyl N-[1-amino-1-(3-chlorophenyl)propan-2-ylidene]carbamate

C14H19ClN2O2 — CID 123574369

IUPACtert-butyl N-[1-amino-1-(3-chlorophenyl)propan-2-ylidene]carbamate
SMILESCC(=NC(=O)OC(C)(C)C)C(N)c1cccc(Cl)c1
InChIInChI=1S/C14H19ClN2O2/c1-9(17-13(18)19-14(2,3)4)12(16)10-6-5-7-11(15)8-10/h5-8,12H,16H2,1-4H3
InChIKeyZEICKMCXVJRWAW-UHFFFAOYSA-N
MW282.77 g/mol
LogP3.74
Rot. Bonds2

About tert-butyl N-[1-amino-1-(3-chlorophenyl)propan-2-ylidene]carbamate

tert-butyl N-[1-amino-1-(3-chlorophenyl)propan-2-ylidene]carbamate (PubChem CID 123574369) has the molecular formula C14H19ClN2O2 and a molecular weight of 282.77 g/mol. Its IUPAC name is tert-butyl N-[1-amino-1-(3-chlorophenyl)propan-2-ylidene]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-amino-1-(3-chlorophenyl)propan-2-ylidene]carbamate
PubChem CID123574369
Molecular FormulaC14H19ClN2O2
Molecular Weight282.77 g/mol
Exact Mass282.11
IUPAC Nametert-butyl N-[1-amino-1-(3-chlorophenyl)propan-2-ylidene]carbamate
SMILESCC(=NC(=O)OC(C)(C)C)C(N)c1cccc(Cl)c1
InChIInChI=1S/C14H19ClN2O2/c1-9(17-13(18)19-14(2,3)4)12(16)10-6-5-7-11(15)8-10/h5-8,12H,16H2,1-4H3
InChIKeyZEICKMCXVJRWAW-UHFFFAOYSA-N
XLogP3.74
TPSA64.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.77
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-[amino-(3-chlorophenyl)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
CID 53445020
(2R)-2-amino-2-(3-chlorophenyl)acetamide
CID 11286873
propan-2-yl 2-amino-2-(3-chlorophenyl)acetate
CID 141482559
(2R)-2-amino-2-(3-chlorophenyl)acetic acid;hydrochloride
CID 91800311
tert-butyl N-[3-amino-1-(3-chlorophenyl)propyl]carbamate
CID 146479429
2-amino-N-[(1S)-1-(3-chlorophenyl)ethyl]-3,3-dimethylbutanamide
CID 113353557
tert-butyl N-[3-amino-4-(3-chlorophenyl)-4-hydroxybutyl]carbamate
CID 83924561
tert-butyl 3-[(3-chlorophenyl)-iodomethyl]azetidine-1-carboxylate
CID 154662324
(2R,3R)-3-amino-4-(3-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoic acid
CID 95476134
2-[amino-(3-chlorophenyl)methyl]prop-2-enoic acid
CID 72672685
2-amino-N-[1-(3-chlorophenyl)ethyl]-2-methylpropanamide
CID 61266625
3-(3-chlorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 146289120

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-amino-1-(3-chlorophenyl)propan-2-ylidene]carbamate?
The IUPAC name of tert-butyl N-[1-amino-1-(3-chlorophenyl)propan-2-ylidene]carbamate (CID 123574369) is tert-butyl N-[1-amino-1-(3-chlorophenyl)propan-2-ylidene]carbamate.
What is the SMILES notation for tert-butyl N-[1-amino-1-(3-chlorophenyl)propan-2-ylidene]carbamate?
The canonical SMILES for tert-butyl N-[1-amino-1-(3-chlorophenyl)propan-2-ylidene]carbamate is CC(=NC(=O)OC(C)(C)C)C(N)c1cccc(Cl)c1.
What is the InChIKey of tert-butyl N-[1-amino-1-(3-chlorophenyl)propan-2-ylidene]carbamate?
The InChIKey is ZEICKMCXVJRWAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2O2/c1-9(17-13(18)19-14(2,3)4)12(16)10-6-5-7-11(15)8-10/h5-8,12H,16H2,1-4H3.
What are the key properties of tert-butyl N-[1-amino-1-(3-chlorophenyl)propan-2-ylidene]carbamate?
tert-butyl N-[1-amino-1-(3-chlorophenyl)propan-2-ylidene]carbamate has a molecular weight of 282.77 g/mol, XLogP of 3.74, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-amino-1-(3-chlorophenyl)propan-2-ylidene]carbamate is sourced from PubChem (CID 123574369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).