tert-butyl N-[3-(4-chloro-2-iodoanilino)propyl]carbamate

C14H20ClIN2O2 — CID 107632277

IUPACtert-butyl N-[3-(4-chloro-2-iodoanilino)propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCNc1ccc(Cl)cc1I
InChIInChI=1S/C14H20ClIN2O2/c1-14(2,3)20-13(19)18-8-4-7-17-12-6-5-10(15)9-11(12)16/h5-6,9,17H,4,7-8H2,1-3H3,(H,18,19)
InChIKeyHQUMHLIZMHYFGZ-UHFFFAOYSA-N
MW410.68 g/mol
LogP4.27
Rot. Bonds5

About tert-butyl N-[3-(4-chloro-2-iodoanilino)propyl]carbamate

tert-butyl N-[3-(4-chloro-2-iodoanilino)propyl]carbamate (PubChem CID 107632277) has the molecular formula C14H20ClIN2O2 and a molecular weight of 410.68 g/mol. Its IUPAC name is tert-butyl N-[3-(4-chloro-2-iodoanilino)propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(4-chloro-2-iodoanilino)propyl]carbamate
PubChem CID107632277
Molecular FormulaC14H20ClIN2O2
Molecular Weight410.68 g/mol
Exact Mass410.03
IUPAC Nametert-butyl N-[3-(4-chloro-2-iodoanilino)propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCNc1ccc(Cl)cc1I
InChIInChI=1S/C14H20ClIN2O2/c1-14(2,3)20-13(19)18-8-4-7-17-12-6-5-10(15)9-11(12)16/h5-6,9,17H,4,7-8H2,1-3H3,(H,18,19)
InChIKeyHQUMHLIZMHYFGZ-UHFFFAOYSA-N
XLogP4.27
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.68
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[3-(4-chloro-2-iodophenoxy)propyl]carbamate
CID 164607116
tert-butyl N-[2-(5-chloro-2-iodophenoxy)ethyl]carbamate
CID 175686847
tert-butyl N-[3-(2,4-dichlorophenyl)propyl]carbamate
CID 91048195
tert-butyl N-[3-(5-chloro-2,4-dimethoxyanilino)propyl]carbamate
CID 103821609
methyl N-(4-chloro-2-iodophenyl)carbamate
CID 103767047
tert-butyl N-[3-(3-bromo-4-fluoroanilino)propyl]carbamate
CID 104776214
ethyl 3-(4-chloro-2-iodoanilino)propanoate
CID 107634917
tert-butyl N-[4-[(3-chlorobenzoyl)amino]butyl]carbamate
CID 139824741
tert-butyl N-[3-[3-chloro-4-(methanesulfonamido)anilino]propyl]carbamate
CID 113269164
tert-butyl N-[4-chloro-2-(chloromethyl)phenyl]carbamate
CID 117236568
tert-butyl N-[3-(5-bromo-4-fluoro-2-methylanilino)propyl]carbamate
CID 107591546
tert-butyl N-[3-[[5-(2-chloro-4-pyridinyl)pyrimidin-2-yl]amino]propyl]carbamate
CID 118429513

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(4-chloro-2-iodoanilino)propyl]carbamate?
The IUPAC name of tert-butyl N-[3-(4-chloro-2-iodoanilino)propyl]carbamate (CID 107632277) is tert-butyl N-[3-(4-chloro-2-iodoanilino)propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-(4-chloro-2-iodoanilino)propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-(4-chloro-2-iodoanilino)propyl]carbamate is CC(C)(C)OC(=O)NCCCNc1ccc(Cl)cc1I.
What is the InChIKey of tert-butyl N-[3-(4-chloro-2-iodoanilino)propyl]carbamate?
The InChIKey is HQUMHLIZMHYFGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClIN2O2/c1-14(2,3)20-13(19)18-8-4-7-17-12-6-5-10(15)9-11(12)16/h5-6,9,17H,4,7-8H2,1-3H3,(H,18,19).
What are the key properties of tert-butyl N-[3-(4-chloro-2-iodoanilino)propyl]carbamate?
tert-butyl N-[3-(4-chloro-2-iodoanilino)propyl]carbamate has a molecular weight of 410.68 g/mol, XLogP of 4.27, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(4-chloro-2-iodoanilino)propyl]carbamate is sourced from PubChem (CID 107632277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).