3,3,5-trimethyl-N-(2-methyl-4-nitrophenyl)-1-(2-methylpropyl)pyrrolidin-2-imine

C18H27N3O2 — CID 59121934

IUPAC3,3,5-trimethyl-N-(2-methyl-4-nitrophenyl)-1-(2-methylpropyl)pyrrolidin-2-imine
SMILESCc1cc([N+](=O)[O-])ccc1/N=C1/N(CC(C)C)C(C)CC1(C)C
InChIInChI=1S/C18H27N3O2/c1-12(2)11-20-14(4)10-18(5,6)17(20)19-16-8-7-15(21(22)23)9-13(16)3/h7-9,12,14H,10-11H2,1-6H3/b19-17+
InChIKeyJOZFFJMPKGXWKI-HTXNQAPBSA-N
MW317.43 g/mol
LogP4.71
Rot. Bonds4

About 3,3,5-trimethyl-N-(2-methyl-4-nitrophenyl)-1-(2-methylpropyl)pyrrolidin-2-imine

3,3,5-trimethyl-N-(2-methyl-4-nitrophenyl)-1-(2-methylpropyl)pyrrolidin-2-imine (PubChem CID 59121934) has the molecular formula C18H27N3O2 and a molecular weight of 317.43 g/mol. Its IUPAC name is 3,3,5-trimethyl-N-(2-methyl-4-nitrophenyl)-1-(2-methylpropyl)pyrrolidin-2-imine.

Molecular Properties

Compound Name3,3,5-trimethyl-N-(2-methyl-4-nitrophenyl)-1-(2-methylpropyl)pyrrolidin-2-imine
PubChem CID59121934
Molecular FormulaC18H27N3O2
Molecular Weight317.43 g/mol
Exact Mass317.21
IUPAC Name3,3,5-trimethyl-N-(2-methyl-4-nitrophenyl)-1-(2-methylpropyl)pyrrolidin-2-imine
SMILESCc1cc([N+](=O)[O-])ccc1/N=C1/N(CC(C)C)C(C)CC1(C)C
InChIInChI=1S/C18H27N3O2/c1-12(2)11-20-14(4)10-18(5,6)17(20)19-16-8-7-15(21(22)23)9-13(16)3/h7-9,12,14H,10-11H2,1-6H3/b19-17+
InChIKeyJOZFFJMPKGXWKI-HTXNQAPBSA-N
XLogP4.71
TPSA58.74 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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

N-(2-methyl-4-nitrophenyl)-4-[(2-methylpropan-2-yl)oxy]-3-(2-methylpropyl)-1,3-thiazolidin-2-imine
CID 18316220
(4S)-N-(2-methyl-4-nitrophenyl)-4-[(1S)-1-[(2-methylpropan-2-yl)oxy]ethyl]-3-(2-methylpropyl)-1,3-thiazolidin-2-imine
CID 59113106
5-methylidene-2-(2-methyl-4-nitrophenyl)imino-3-(2-methylpropyl)-1,3-thiazolidin-4-one
CID 18316520
(4S)-N-(2-methyl-4-nitrophenyl)-3-(2-methylpropyl)-4-[[3-(2-methylpropyl)imidazol-4-yl]methyl]-1,3-thiazolidin-2-imine
CID 59113030
(4S)-N-(2-methyl-4-nitrophenyl)-3-(2-methylpropyl)-4-[[5-(2-methylpropyl)-1H-imidazol-2-yl]methyl]-1,3-thiazolidin-2-imine
CID 57162667
(4S)-3-methyl-N-(2-methyl-4-nitrophenyl)-4-(2-methylpropyl)-1,3-thiazolidin-2-imine
CID 57049689
N-(2-methyl-4-nitrophenyl)-4-[(2-methylpropan-2-yl)oxy]-3-(2-methylpropyl)-1,3-thiazol-2-imine
CID 174433020
4-butyl-N-(2-methyl-4-nitrophenyl)-3-(2-methylpropyl)-1,3-thiazol-2-imine
CID 174447038
3-butyl-2-(2-methyl-4-nitrophenyl)imino-4-(2-methylpropyl)-1,3-thiazolidin-5-one
CID 142006988
3-methyl-N-(2-methyl-4-nitrophenyl)spiro[1,3-thiazolidine-4,3'-bicyclo[3.2.1]octane]-2-imine
CID 22951313
1-[2-(2-methyl-4-nitrophenyl)imino-1,3-thiazolidin-3-yl]butan-2-ol
CID 18316105
(4S)-3,4-bis(2-methylpropyl)-N-[4-nitro-2-(trifluoromethyl)phenyl]-1,3-thiazolidin-2-imine
CID 59113175

Frequently Asked Questions

What is the IUPAC name of 3,3,5-trimethyl-N-(2-methyl-4-nitrophenyl)-1-(2-methylpropyl)pyrrolidin-2-imine?
The IUPAC name of 3,3,5-trimethyl-N-(2-methyl-4-nitrophenyl)-1-(2-methylpropyl)pyrrolidin-2-imine (CID 59121934) is 3,3,5-trimethyl-N-(2-methyl-4-nitrophenyl)-1-(2-methylpropyl)pyrrolidin-2-imine.
What is the SMILES notation for 3,3,5-trimethyl-N-(2-methyl-4-nitrophenyl)-1-(2-methylpropyl)pyrrolidin-2-imine?
The canonical SMILES for 3,3,5-trimethyl-N-(2-methyl-4-nitrophenyl)-1-(2-methylpropyl)pyrrolidin-2-imine is Cc1cc([N+](=O)[O-])ccc1/N=C1/N(CC(C)C)C(C)CC1(C)C.
What is the InChIKey of 3,3,5-trimethyl-N-(2-methyl-4-nitrophenyl)-1-(2-methylpropyl)pyrrolidin-2-imine?
The InChIKey is JOZFFJMPKGXWKI-HTXNQAPBSA-N. The full InChI is InChI=1S/C18H27N3O2/c1-12(2)11-20-14(4)10-18(5,6)17(20)19-16-8-7-15(21(22)23)9-13(16)3/h7-9,12,14H,10-11H2,1-6H3/b19-17+.
What are the key properties of 3,3,5-trimethyl-N-(2-methyl-4-nitrophenyl)-1-(2-methylpropyl)pyrrolidin-2-imine?
3,3,5-trimethyl-N-(2-methyl-4-nitrophenyl)-1-(2-methylpropyl)pyrrolidin-2-imine has a molecular weight of 317.43 g/mol, XLogP of 4.71, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,5-trimethyl-N-(2-methyl-4-nitrophenyl)-1-(2-methylpropyl)pyrrolidin-2-imine is sourced from PubChem (CID 59121934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).