[1-[5-[(dimethylamino)methyl]-4-iodo-2-nitrophenyl]-2-methylpropan-2-yl] carbamate

C14H20IN3O4 — CID 151666610

IUPAC[1-[5-[(dimethylamino)methyl]-4-iodo-2-nitrophenyl]-2-methylpropan-2-yl] carbamate
SMILESCN(C)Cc1cc(CC(C)(C)OC(N)=O)c([N+](=O)[O-])cc1I
InChIInChI=1S/C14H20IN3O4/c1-14(2,22-13(16)19)7-9-5-10(8-17(3)4)11(15)6-12(9)18(20)21/h5-6H,7-8H2,1-4H3,(H2,16,19)
InChIKeyQXQVXRBHMNYVSS-UHFFFAOYSA-N
MW421.24 g/mol
LogP2.68
Rot. Bonds6

About [1-[5-[(dimethylamino)methyl]-4-iodo-2-nitrophenyl]-2-methylpropan-2-yl] carbamate

[1-[5-[(dimethylamino)methyl]-4-iodo-2-nitrophenyl]-2-methylpropan-2-yl] carbamate (PubChem CID 151666610) has the molecular formula C14H20IN3O4 and a molecular weight of 421.24 g/mol. Its IUPAC name is [1-[5-[(dimethylamino)methyl]-4-iodo-2-nitrophenyl]-2-methylpropan-2-yl] carbamate.

Molecular Properties

Compound Name[1-[5-[(dimethylamino)methyl]-4-iodo-2-nitrophenyl]-2-methylpropan-2-yl] carbamate
PubChem CID151666610
Molecular FormulaC14H20IN3O4
Molecular Weight421.24 g/mol
Exact Mass421.05
IUPAC Name[1-[5-[(dimethylamino)methyl]-4-iodo-2-nitrophenyl]-2-methylpropan-2-yl] carbamate
SMILESCN(C)Cc1cc(CC(C)(C)OC(N)=O)c([N+](=O)[O-])cc1I
InChIInChI=1S/C14H20IN3O4/c1-14(2,22-13(16)19)7-9-5-10(8-17(3)4)11(15)6-12(9)18(20)21/h5-6H,7-8H2,1-4H3,(H2,16,19)
InChIKeyQXQVXRBHMNYVSS-UHFFFAOYSA-N
XLogP2.68
TPSA98.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.24
LogP ≤ 52.68
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'}

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Related Compounds

[2-methyl-1-[4-methyl-2-nitro-5-(trifluoromethyl)phenyl]propan-2-yl] carbamate
CID 150923169
tert-butyl N-[5-[(dimethylamino)methyl]-4-iodo-2-nitrophenyl]carbamate
CID 70003417
[1-[4-chloro-5-(diethylamino)-2-nitrophenyl]-2-methylpropan-2-yl] carbamate
CID 150422630
[2-methyl-1-(2-nitro-5-prop-2-enoxyphenyl)propan-2-yl] carbamate
CID 174384781
[2-methyl-1-(2-nitro-4-thiophen-3-ylphenyl)propan-2-yl] carbamate
CID 150976520
[1-[2-amino-5-(dimethylamino)-4-methylphenyl]-2-methylpropan-2-yl] carbamate
CID 151856415
N,N-dimethyl-1-(4-methyl-2-nitrophenyl)methanamine
CID 174777427
[1-[2-[3-(dimethylamino)propoxy]-5-methylphenyl]-2-methylpropan-2-yl] carbamate
CID 174471009
tert-butyl N-[(2-hydroxy-3-nitrophenyl)methyl]-N-methylcarbamate
CID 169243724
[1-(2-amino-4-methylphenyl)-2-methylpropan-2-yl] carbamate
CID 151911054
[1-[3-methoxy-4-(4-nitrophenoxy)phenyl]-2-methylpropan-2-yl] carbamate
CID 68969954
[1-(2-fluoro-4-iodo-3-pyridinyl)-2-methylpropan-2-yl] carbamate
CID 151106232

Frequently Asked Questions

What is the IUPAC name of [1-[5-[(dimethylamino)methyl]-4-iodo-2-nitrophenyl]-2-methylpropan-2-yl] carbamate?
The IUPAC name of [1-[5-[(dimethylamino)methyl]-4-iodo-2-nitrophenyl]-2-methylpropan-2-yl] carbamate (CID 151666610) is [1-[5-[(dimethylamino)methyl]-4-iodo-2-nitrophenyl]-2-methylpropan-2-yl] carbamate.
What is the SMILES notation for [1-[5-[(dimethylamino)methyl]-4-iodo-2-nitrophenyl]-2-methylpropan-2-yl] carbamate?
The canonical SMILES for [1-[5-[(dimethylamino)methyl]-4-iodo-2-nitrophenyl]-2-methylpropan-2-yl] carbamate is CN(C)Cc1cc(CC(C)(C)OC(N)=O)c([N+](=O)[O-])cc1I.
What is the InChIKey of [1-[5-[(dimethylamino)methyl]-4-iodo-2-nitrophenyl]-2-methylpropan-2-yl] carbamate?
The InChIKey is QXQVXRBHMNYVSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20IN3O4/c1-14(2,22-13(16)19)7-9-5-10(8-17(3)4)11(15)6-12(9)18(20)21/h5-6H,7-8H2,1-4H3,(H2,16,19).
What are the key properties of [1-[5-[(dimethylamino)methyl]-4-iodo-2-nitrophenyl]-2-methylpropan-2-yl] carbamate?
[1-[5-[(dimethylamino)methyl]-4-iodo-2-nitrophenyl]-2-methylpropan-2-yl] carbamate has a molecular weight of 421.24 g/mol, XLogP of 2.68, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[5-[(dimethylamino)methyl]-4-iodo-2-nitrophenyl]-2-methylpropan-2-yl] carbamate is sourced from PubChem (CID 151666610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).