tert-butyl N-[(E)-4-[(4-chloro-2-methylphenyl)methylamino]but-2-enyl]carbamate

C17H25ClN2O2 — CID 107299182

IUPACtert-butyl N-[(E)-4-[(4-chloro-2-methylphenyl)methylamino]but-2-enyl]carbamate
SMILESCc1cc(Cl)ccc1CNC/C=C/CNC(=O)OC(C)(C)C
InChIInChI=1S/C17H25ClN2O2/c1-13-11-15(18)8-7-14(13)12-19-9-5-6-10-20-16(21)22-17(2,3)4/h5-8,11,19H,9-10,12H2,1-4H3,(H,20,21)/b6-5+
InChIKeyMFAGRWRRBNUJHZ-AATRIKPKSA-N
MW324.85 g/mol
LogP3.82
Rot. Bonds6

About tert-butyl N-[(E)-4-[(4-chloro-2-methylphenyl)methylamino]but-2-enyl]carbamate

tert-butyl N-[(E)-4-[(4-chloro-2-methylphenyl)methylamino]but-2-enyl]carbamate (PubChem CID 107299182) has the molecular formula C17H25ClN2O2 and a molecular weight of 324.85 g/mol. Its IUPAC name is tert-butyl N-[(E)-4-[(4-chloro-2-methylphenyl)methylamino]but-2-enyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(E)-4-[(4-chloro-2-methylphenyl)methylamino]but-2-enyl]carbamate
PubChem CID107299182
Molecular FormulaC17H25ClN2O2
Molecular Weight324.85 g/mol
Exact Mass324.16
IUPAC Nametert-butyl N-[(E)-4-[(4-chloro-2-methylphenyl)methylamino]but-2-enyl]carbamate
SMILESCc1cc(Cl)ccc1CNC/C=C/CNC(=O)OC(C)(C)C
InChIInChI=1S/C17H25ClN2O2/c1-13-11-15(18)8-7-14(13)12-19-9-5-6-10-20-16(21)22-17(2,3)4/h5-8,11,19H,9-10,12H2,1-4H3,(H,20,21)/b6-5+
InChIKeyMFAGRWRRBNUJHZ-AATRIKPKSA-N
XLogP3.82
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.85
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(E)-4-[(5-chloro-2-fluorophenyl)methylamino]but-2-enyl]carbamate
CID 107253184
tert-butyl N-[(E)-4-[(2,3,4-trihydroxyphenyl)methylamino]but-2-enyl]carbamate
CID 107731069
tert-butyl N-[(E)-4-[(3-chloro-5-fluorophenyl)methylamino]but-2-enyl]carbamate
CID 107253317
tert-butyl N-[(E)-4-[(2-hydroxy-5-methoxyphenyl)methylamino]but-2-enyl]carbamate
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tert-butyl N-[3-(4-chloro-2-fluorophenyl)prop-2-enyl]carbamate
CID 169467051
tert-butyl N-[3-(5-chloro-2-hydroxyphenyl)prop-2-enyl]carbamate
CID 169467081
tert-butyl N-[3-(4-chloro-2-hydroxyphenyl)prop-2-enyl]carbamate
CID 169467082
tert-butyl N-[(4-hydroxy-2-methylphenyl)methyl]carbamate
CID 136664415
4-chloro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoate
CID 7146376
tert-butyl N-[4-(5-chloro-2-methylphenyl)but-3-enyl]carbamate
CID 170489959
tert-butyl N-[3-(5-chloro-2-cyanophenyl)prop-2-enyl]carbamate
CID 169467512
tert-butyl N-[(E)-4-(pyrimidin-5-ylmethylamino)but-2-enyl]carbamate
CID 107252697

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(E)-4-[(4-chloro-2-methylphenyl)methylamino]but-2-enyl]carbamate?
The IUPAC name of tert-butyl N-[(E)-4-[(4-chloro-2-methylphenyl)methylamino]but-2-enyl]carbamate (CID 107299182) is tert-butyl N-[(E)-4-[(4-chloro-2-methylphenyl)methylamino]but-2-enyl]carbamate.
What is the SMILES notation for tert-butyl N-[(E)-4-[(4-chloro-2-methylphenyl)methylamino]but-2-enyl]carbamate?
The canonical SMILES for tert-butyl N-[(E)-4-[(4-chloro-2-methylphenyl)methylamino]but-2-enyl]carbamate is Cc1cc(Cl)ccc1CNC/C=C/CNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(E)-4-[(4-chloro-2-methylphenyl)methylamino]but-2-enyl]carbamate?
The InChIKey is MFAGRWRRBNUJHZ-AATRIKPKSA-N. The full InChI is InChI=1S/C17H25ClN2O2/c1-13-11-15(18)8-7-14(13)12-19-9-5-6-10-20-16(21)22-17(2,3)4/h5-8,11,19H,9-10,12H2,1-4H3,(H,20,21)/b6-5+.
What are the key properties of tert-butyl N-[(E)-4-[(4-chloro-2-methylphenyl)methylamino]but-2-enyl]carbamate?
tert-butyl N-[(E)-4-[(4-chloro-2-methylphenyl)methylamino]but-2-enyl]carbamate has a molecular weight of 324.85 g/mol, XLogP of 3.82, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(E)-4-[(4-chloro-2-methylphenyl)methylamino]but-2-enyl]carbamate is sourced from PubChem (CID 107299182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).