tert-butyl N-[5-[(dimethylamino)methyl]-4-iodo-2-nitrophenyl]carbamate

C14H20IN3O4 — CID 70003417

IUPACtert-butyl N-[5-[(dimethylamino)methyl]-4-iodo-2-nitrophenyl]carbamate
SMILESCN(C)Cc1cc(NC(=O)OC(C)(C)C)c([N+](=O)[O-])cc1I
InChIInChI=1S/C14H20IN3O4/c1-14(2,3)22-13(19)16-11-6-9(8-17(4)5)10(15)7-12(11)18(20)21/h6-7H,8H2,1-5H3,(H,16,19)
InChIKeyOQQPGLBAZSIFQX-UHFFFAOYSA-N
MW421.24 g/mol
LogP3.61
Rot. Bonds4

About tert-butyl N-[5-[(dimethylamino)methyl]-4-iodo-2-nitrophenyl]carbamate

tert-butyl N-[5-[(dimethylamino)methyl]-4-iodo-2-nitrophenyl]carbamate (PubChem CID 70003417) has the molecular formula C14H20IN3O4 and a molecular weight of 421.24 g/mol. Its IUPAC name is tert-butyl N-[5-[(dimethylamino)methyl]-4-iodo-2-nitrophenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-[(dimethylamino)methyl]-4-iodo-2-nitrophenyl]carbamate
PubChem CID70003417
Molecular FormulaC14H20IN3O4
Molecular Weight421.24 g/mol
Exact Mass421.05
IUPAC Nametert-butyl N-[5-[(dimethylamino)methyl]-4-iodo-2-nitrophenyl]carbamate
SMILESCN(C)Cc1cc(NC(=O)OC(C)(C)C)c([N+](=O)[O-])cc1I
InChIInChI=1S/C14H20IN3O4/c1-14(2,3)22-13(19)16-11-6-9(8-17(4)5)10(15)7-12(11)18(20)21/h6-7H,8H2,1-5H3,(H,16,19)
InChIKeyOQQPGLBAZSIFQX-UHFFFAOYSA-N
XLogP3.61
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.24
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl N-[5-[(dimethylamino)methyl]-4-iodo-2-nitrophenyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[4-iodo-2-nitro-5-(oxan-2-yloxymethyl)phenyl]carbamate
CID 70002017
tert-butyl N-[4-iodo-5-(2-methoxyethoxy)-2-nitrophenyl]carbamate
CID 70002363
tert-butyl N-[5-(hydroxymethyl)-2-nitro-4-(trifluoromethyl)phenyl]carbamate
CID 69486736
[1-[5-[(dimethylamino)methyl]-4-iodo-2-nitrophenyl]-2-methylpropan-2-yl] carbamate
CID 151666610
tert-butyl N-[4-(aminomethyl)-2-nitrophenyl]carbamate
CID 175668347
tert-butyl N-(4-bromo-5-methyl-2-nitrophenyl)carbamate
CID 121312564
tert-butyl N-[4,5-bis(2-methoxyethoxy)-2-nitrophenyl]carbamate
CID 156778145
4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-nitrobenzoic acid
CID 60844887
tert-butyl N-(4-chloro-5-ethoxy-2-nitrophenyl)carbamate
CID 69489069
tert-butyl N-(2-bromo-5-nitro-4-pyridinyl)carbamate
CID 155389995
tert-butyl N-[5-cyclopropyl-2-nitro-4-(trifluoromethyl)phenyl]carbamate
CID 69489771
tert-butyl N-[3-[(dimethylamino)methyl]-2-hydroxyphenyl]carbamate
CID 24763845

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-[(dimethylamino)methyl]-4-iodo-2-nitrophenyl]carbamate?
The IUPAC name of tert-butyl N-[5-[(dimethylamino)methyl]-4-iodo-2-nitrophenyl]carbamate (CID 70003417) is tert-butyl N-[5-[(dimethylamino)methyl]-4-iodo-2-nitrophenyl]carbamate.
What is the SMILES notation for tert-butyl N-[5-[(dimethylamino)methyl]-4-iodo-2-nitrophenyl]carbamate?
The canonical SMILES for tert-butyl N-[5-[(dimethylamino)methyl]-4-iodo-2-nitrophenyl]carbamate is CN(C)Cc1cc(NC(=O)OC(C)(C)C)c([N+](=O)[O-])cc1I.
What is the InChIKey of tert-butyl N-[5-[(dimethylamino)methyl]-4-iodo-2-nitrophenyl]carbamate?
The InChIKey is OQQPGLBAZSIFQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20IN3O4/c1-14(2,3)22-13(19)16-11-6-9(8-17(4)5)10(15)7-12(11)18(20)21/h6-7H,8H2,1-5H3,(H,16,19).
What are the key properties of tert-butyl N-[5-[(dimethylamino)methyl]-4-iodo-2-nitrophenyl]carbamate?
tert-butyl N-[5-[(dimethylamino)methyl]-4-iodo-2-nitrophenyl]carbamate has a molecular weight of 421.24 g/mol, XLogP of 3.61, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-[(dimethylamino)methyl]-4-iodo-2-nitrophenyl]carbamate is sourced from PubChem (CID 70003417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).