tert-butyl N-[(4-iodophenyl)methylamino]carbamate

C12H17IN2O2 — CID 130517937

IUPACtert-butyl N-[(4-iodophenyl)methylamino]carbamate
SMILESCC(C)(C)OC(=O)NNCc1ccc(I)cc1
InChIInChI=1S/C12H17IN2O2/c1-12(2,3)17-11(16)15-14-8-9-4-6-10(13)7-5-9/h4-7,14H,8H2,1-3H3,(H,15,16)
InChIKeyDTWQTOKDXAWJQJ-UHFFFAOYSA-N
MW348.18 g/mol
LogP2.82
Rot. Bonds3

About tert-butyl N-[(4-iodophenyl)methylamino]carbamate

tert-butyl N-[(4-iodophenyl)methylamino]carbamate (PubChem CID 130517937) has the molecular formula C12H17IN2O2 and a molecular weight of 348.18 g/mol. Its IUPAC name is tert-butyl N-[(4-iodophenyl)methylamino]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(4-iodophenyl)methylamino]carbamate
PubChem CID130517937
Molecular FormulaC12H17IN2O2
Molecular Weight348.18 g/mol
Exact Mass348.03
IUPAC Nametert-butyl N-[(4-iodophenyl)methylamino]carbamate
SMILESCC(C)(C)OC(=O)NNCc1ccc(I)cc1
InChIInChI=1S/C12H17IN2O2/c1-12(2,3)17-11(16)15-14-8-9-4-6-10(13)7-5-9/h4-7,14H,8H2,1-3H3,(H,15,16)
InChIKeyDTWQTOKDXAWJQJ-UHFFFAOYSA-N
XLogP2.82
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.18
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-(2-benzylhydrazinyl)carbamate
CID 69172873
tert-butyl N-[(4-chloro-3-fluorophenyl)methylamino]carbamate
CID 107237323
tert-butyl N-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]carbamate
CID 137356809
tert-butyl N-[[4-[(4-iodophenyl)carbamoyl]phenyl]methyl]carbamate
CID 46525552
tert-butyl N-[[4-tert-butyl-3-(methylcarbamoyl)phenyl]methylamino]carbamate
CID 91520984
tert-butyl N-[[4-bromo-3-(ethoxymethyl)phenyl]methylamino]carbamate
CID 171562251
tert-butyl N-[(3,4,5-trimethoxyphenyl)methylamino]carbamate
CID 107237065
tert-butyl N-[1-hydroxy-3-(4-iodophenyl)propan-2-yl]carbamate
CID 45358210
tert-butyl N-[(5-bromothiophen-3-yl)methylamino]carbamate
CID 107237228
tert-butyl N-[2-(4-iodophenyl)ethyl]carbamate;2-(4-iodophenyl)ethanamine
CID 161470300
tert-butyl N-[2-(hydroxymethyl)-3-(4-iodophenyl)-2-methylpropyl]carbamate
CID 106508729
(3S)-4-(4-iodophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 2761655

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(4-iodophenyl)methylamino]carbamate?
The IUPAC name of tert-butyl N-[(4-iodophenyl)methylamino]carbamate (CID 130517937) is tert-butyl N-[(4-iodophenyl)methylamino]carbamate.
What is the SMILES notation for tert-butyl N-[(4-iodophenyl)methylamino]carbamate?
The canonical SMILES for tert-butyl N-[(4-iodophenyl)methylamino]carbamate is CC(C)(C)OC(=O)NNCc1ccc(I)cc1.
What is the InChIKey of tert-butyl N-[(4-iodophenyl)methylamino]carbamate?
The InChIKey is DTWQTOKDXAWJQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17IN2O2/c1-12(2,3)17-11(16)15-14-8-9-4-6-10(13)7-5-9/h4-7,14H,8H2,1-3H3,(H,15,16).
What are the key properties of tert-butyl N-[(4-iodophenyl)methylamino]carbamate?
tert-butyl N-[(4-iodophenyl)methylamino]carbamate has a molecular weight of 348.18 g/mol, XLogP of 2.82, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(4-iodophenyl)methylamino]carbamate is sourced from PubChem (CID 130517937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).