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

C12H16INO2 — CID 46738010

IUPACtert-butyl N-[(4-iodophenyl)methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1ccc(I)cc1
InChIInChI=1S/C12H16INO2/c1-12(2,3)16-11(15)14-8-9-4-6-10(13)7-5-9/h4-7H,8H2,1-3H3,(H,14,15)
InChIKeyXXLBBLSVNGDBGH-UHFFFAOYSA-N
MW333.17 g/mol
LogP3.32
Rot. Bonds2

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

tert-butyl N-[(4-iodophenyl)methyl]carbamate (PubChem CID 46738010) has the molecular formula C12H16INO2 and a molecular weight of 333.17 g/mol. Its IUPAC name is tert-butyl N-[(4-iodophenyl)methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(4-iodophenyl)methyl]carbamate
PubChem CID46738010
Molecular FormulaC12H16INO2
Molecular Weight333.17 g/mol
Exact Mass333.02
IUPAC Nametert-butyl N-[(4-iodophenyl)methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1ccc(I)cc1
InChIInChI=1S/C12H16INO2/c1-12(2,3)16-11(15)14-8-9-4-6-10(13)7-5-9/h4-7H,8H2,1-3H3,(H,14,15)
InChIKeyXXLBBLSVNGDBGH-UHFFFAOYSA-N
XLogP3.32
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.17
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Ethyl benzylcarbamate
CID 75801
ethyl N-(2-phenylethyl)carbamate
CID 247630
methyl N-benzylcarbamate
CID 232620
tert-butyl N-((3-(aminomethyl)phenyl)methyl)carbamate
CID 2756043
tert-Butyl Benzylcarbamate
CID 4615331
4-Boc-aminomethyl-benzonitrile
CID 10799583
tert-butyl N-[1-(benzylamino)-3-phenylpropan-2-yl]carbamate
CID 3449857
Methyl 3-{[(methoxycarbonyl)amino]methyl}benzylcarbamate
CID 756957
tert-butyl N-((2-methylphenyl)methyl)carbamate
CID 826765
2,2,2-trifluoroethyl N-benzylcarbamate
CID 9397960
(S)-tert-Butyl (1-amino-3-phenylpropan-2-yl)carbamate
CID 10422234
tert-butyl N-{[4-(aminomethyl)phenyl]methyl}carbamate
CID 3354775

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(4-iodophenyl)methyl]carbamate?
The IUPAC name of tert-butyl N-[(4-iodophenyl)methyl]carbamate (CID 46738010) is tert-butyl N-[(4-iodophenyl)methyl]carbamate.
What is the SMILES notation for tert-butyl N-[(4-iodophenyl)methyl]carbamate?
The canonical SMILES for tert-butyl N-[(4-iodophenyl)methyl]carbamate is CC(C)(C)OC(=O)NCc1ccc(I)cc1.
What is the InChIKey of tert-butyl N-[(4-iodophenyl)methyl]carbamate?
The InChIKey is XXLBBLSVNGDBGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16INO2/c1-12(2,3)16-11(15)14-8-9-4-6-10(13)7-5-9/h4-7H,8H2,1-3H3,(H,14,15).
What are the key properties of tert-butyl N-[(4-iodophenyl)methyl]carbamate?
tert-butyl N-[(4-iodophenyl)methyl]carbamate has a molecular weight of 333.17 g/mol, XLogP of 3.32, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(4-iodophenyl)methyl]carbamate is sourced from PubChem (CID 46738010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).