[1-[4-chloro-5-(diethylamino)-2-nitrophenyl]-2-methylpropan-2-yl] carbamate

C15H22ClN3O4 — CID 150422630

IUPAC[1-[4-chloro-5-(diethylamino)-2-nitrophenyl]-2-methylpropan-2-yl] carbamate
SMILESCCN(CC)c1cc(CC(C)(C)OC(N)=O)c([N+](=O)[O-])cc1Cl
InChIInChI=1S/C15H22ClN3O4/c1-5-18(6-2)13-7-10(9-15(3,4)23-14(17)20)12(19(21)22)8-11(13)16/h7-8H,5-6,9H2,1-4H3,(H2,17,20)
InChIKeyHICNIBOVVSWZQV-UHFFFAOYSA-N
MW343.81 g/mol
LogP3.51
Rot. Bonds7

About [1-[4-chloro-5-(diethylamino)-2-nitrophenyl]-2-methylpropan-2-yl] carbamate

[1-[4-chloro-5-(diethylamino)-2-nitrophenyl]-2-methylpropan-2-yl] carbamate (PubChem CID 150422630) has the molecular formula C15H22ClN3O4 and a molecular weight of 343.81 g/mol. Its IUPAC name is [1-[4-chloro-5-(diethylamino)-2-nitrophenyl]-2-methylpropan-2-yl] carbamate.

Molecular Properties

Compound Name[1-[4-chloro-5-(diethylamino)-2-nitrophenyl]-2-methylpropan-2-yl] carbamate
PubChem CID150422630
Molecular FormulaC15H22ClN3O4
Molecular Weight343.81 g/mol
Exact Mass343.13
IUPAC Name[1-[4-chloro-5-(diethylamino)-2-nitrophenyl]-2-methylpropan-2-yl] carbamate
SMILESCCN(CC)c1cc(CC(C)(C)OC(N)=O)c([N+](=O)[O-])cc1Cl
InChIInChI=1S/C15H22ClN3O4/c1-5-18(6-2)13-7-10(9-15(3,4)23-14(17)20)12(19(21)22)8-11(13)16/h7-8H,5-6,9H2,1-4H3,(H2,17,20)
InChIKeyHICNIBOVVSWZQV-UHFFFAOYSA-N
XLogP3.51
TPSA98.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.81
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', '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
[1-[5-[(dimethylamino)methyl]-4-iodo-2-nitrophenyl]-2-methylpropan-2-yl] carbamate
CID 151666610
[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-(4-chloro-N-ethyl-2-nitroanilino)-2-methylpropan-2-ol
CID 79389494
1-(5-chloro-N-ethyl-2-methyl-4-nitroanilino)-2-methylpropan-2-ol
CID 115556218
[4-chloro-5-[methyl(propan-2-yl)amino]-2-nitrophenyl] N-tert-butylcarbamate
CID 174407187
ethyl 3-(4,5-dichloro-2-nitrophenyl)-2-oxopropanoate
CID 10733409
ethyl 2-(2-chloro-5-methyl-4-nitrophenyl)acetate
CID 15892658
2-(4,5-dichloro-2-nitrophenyl)acetate
CID 6994184
4-[ethyl-(2-hydroxy-2-methylpropyl)amino]-3-nitrobenzoic acid
CID 79380237
3-[(3-amino-2,2-dimethylpropyl)-ethylamino]-4-nitrobenzamide
CID 82992341

Frequently Asked Questions

What is the IUPAC name of [1-[4-chloro-5-(diethylamino)-2-nitrophenyl]-2-methylpropan-2-yl] carbamate?
The IUPAC name of [1-[4-chloro-5-(diethylamino)-2-nitrophenyl]-2-methylpropan-2-yl] carbamate (CID 150422630) is [1-[4-chloro-5-(diethylamino)-2-nitrophenyl]-2-methylpropan-2-yl] carbamate.
What is the SMILES notation for [1-[4-chloro-5-(diethylamino)-2-nitrophenyl]-2-methylpropan-2-yl] carbamate?
The canonical SMILES for [1-[4-chloro-5-(diethylamino)-2-nitrophenyl]-2-methylpropan-2-yl] carbamate is CCN(CC)c1cc(CC(C)(C)OC(N)=O)c([N+](=O)[O-])cc1Cl.
What is the InChIKey of [1-[4-chloro-5-(diethylamino)-2-nitrophenyl]-2-methylpropan-2-yl] carbamate?
The InChIKey is HICNIBOVVSWZQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClN3O4/c1-5-18(6-2)13-7-10(9-15(3,4)23-14(17)20)12(19(21)22)8-11(13)16/h7-8H,5-6,9H2,1-4H3,(H2,17,20).
What are the key properties of [1-[4-chloro-5-(diethylamino)-2-nitrophenyl]-2-methylpropan-2-yl] carbamate?
[1-[4-chloro-5-(diethylamino)-2-nitrophenyl]-2-methylpropan-2-yl] carbamate has a molecular weight of 343.81 g/mol, XLogP of 3.51, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-chloro-5-(diethylamino)-2-nitrophenyl]-2-methylpropan-2-yl] carbamate is sourced from PubChem (CID 150422630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).