tert-butyl N-benzyl-N-(4-iodobutyl)carbamate

C16H24INO2 — CID 22507617

IUPACtert-butyl N-benzyl-N-(4-iodobutyl)carbamate
SMILESCC(C)(C)OC(=O)N(CCCCI)Cc1ccccc1
InChIInChI=1S/C16H24INO2/c1-16(2,3)20-15(19)18(12-8-7-11-17)13-14-9-5-4-6-10-14/h4-6,9-10H,7-8,11-13H2,1-3H3
InChIKeyXODUGXDTYDHWBN-UHFFFAOYSA-N
MW389.28 g/mol
LogP4.64
Rot. Bonds6

About tert-butyl N-benzyl-N-(4-iodobutyl)carbamate

tert-butyl N-benzyl-N-(4-iodobutyl)carbamate (PubChem CID 22507617) has the molecular formula C16H24INO2 and a molecular weight of 389.28 g/mol. Its IUPAC name is tert-butyl N-benzyl-N-(4-iodobutyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-benzyl-N-(4-iodobutyl)carbamate
PubChem CID22507617
Molecular FormulaC16H24INO2
Molecular Weight389.28 g/mol
Exact Mass389.09
IUPAC Nametert-butyl N-benzyl-N-(4-iodobutyl)carbamate
SMILESCC(C)(C)OC(=O)N(CCCCI)Cc1ccccc1
InChIInChI=1S/C16H24INO2/c1-16(2,3)20-15(19)18(12-8-7-11-17)13-14-9-5-4-6-10-14/h4-6,9-10H,7-8,11-13H2,1-3H3
InChIKeyXODUGXDTYDHWBN-UHFFFAOYSA-N
XLogP4.64
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.28
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-benzyl-N-(4-iodobutyl)carbamate?
The IUPAC name of tert-butyl N-benzyl-N-(4-iodobutyl)carbamate (CID 22507617) is tert-butyl N-benzyl-N-(4-iodobutyl)carbamate.
What is the SMILES notation for tert-butyl N-benzyl-N-(4-iodobutyl)carbamate?
The canonical SMILES for tert-butyl N-benzyl-N-(4-iodobutyl)carbamate is CC(C)(C)OC(=O)N(CCCCI)Cc1ccccc1.
What is the InChIKey of tert-butyl N-benzyl-N-(4-iodobutyl)carbamate?
The InChIKey is XODUGXDTYDHWBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24INO2/c1-16(2,3)20-15(19)18(12-8-7-11-17)13-14-9-5-4-6-10-14/h4-6,9-10H,7-8,11-13H2,1-3H3.
What are the key properties of tert-butyl N-benzyl-N-(4-iodobutyl)carbamate?
tert-butyl N-benzyl-N-(4-iodobutyl)carbamate has a molecular weight of 389.28 g/mol, XLogP of 4.64, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-benzyl-N-(4-iodobutyl)carbamate is sourced from PubChem (CID 22507617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).