tert-butyl 2-[[4-(dimethylamino)anilino]methyl]pyrrolidine-1-carboxylate

C18H29N3O2 — CID 106637002

IUPACtert-butyl 2-[[4-(dimethylamino)anilino]methyl]pyrrolidine-1-carboxylate
SMILESCN(C)c1ccc(NCC2CCCN2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C18H29N3O2/c1-18(2,3)23-17(22)21-12-6-7-16(21)13-19-14-8-10-15(11-9-14)20(4)5/h8-11,16,19H,6-7,12-13H2,1-5H3
InChIKeyXPBDOBBEXDDNTB-UHFFFAOYSA-N
MW319.45 g/mol
LogP3.56
Rot. Bonds4

About tert-butyl 2-[[4-(dimethylamino)anilino]methyl]pyrrolidine-1-carboxylate

tert-butyl 2-[[4-(dimethylamino)anilino]methyl]pyrrolidine-1-carboxylate (PubChem CID 106637002) has the molecular formula C18H29N3O2 and a molecular weight of 319.45 g/mol. Its IUPAC name is tert-butyl 2-[[4-(dimethylamino)anilino]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[[4-(dimethylamino)anilino]methyl]pyrrolidine-1-carboxylate
PubChem CID106637002
Molecular FormulaC18H29N3O2
Molecular Weight319.45 g/mol
Exact Mass319.23
IUPAC Nametert-butyl 2-[[4-(dimethylamino)anilino]methyl]pyrrolidine-1-carboxylate
SMILESCN(C)c1ccc(NCC2CCCN2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C18H29N3O2/c1-18(2,3)23-17(22)21-12-6-7-16(21)13-19-14-8-10-15(11-9-14)20(4)5/h8-11,16,19H,6-7,12-13H2,1-5H3
InChIKeyXPBDOBBEXDDNTB-UHFFFAOYSA-N
XLogP3.56
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.45
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 2-[(4-fluoroanilino)methyl]pyrrolidine-1-carboxylate
CID 103846096
tert-butyl 2-[(4-chloroanilino)methyl]pyrrolidine-1-carboxylate
CID 106636403
tert-butyl (2S)-2-[[4-(trifluoromethyl)anilino]methyl]piperidine-1-carboxylate
CID 94001655
tert-butyl 2-[[4-(hydroxymethyl)anilino]methyl]piperidine-1-carboxylate
CID 106634321
tert-butyl 2-[(3-hydroxy-4-methylanilino)methyl]pyrrolidine-1-carboxylate
CID 107700259
tert-butyl 2-[(3-chloro-4-hydroxyanilino)methyl]pyrrolidine-1-carboxylate
CID 107678338
tert-butyl (2S)-2-[(pyridin-3-ylamino)methyl]pyrrolidine-1-carboxylate
CID 10564494
tert-butyl 2-[(4-chloro-3-fluoroanilino)methyl]pyrrolidine-1-carboxylate
CID 106637428
tert-butyl 2-[(3,4,5-trifluoroanilino)methyl]pyrrolidine-1-carboxylate
CID 106638370
tert-butyl 2-[(3,4-dichloroanilino)methyl]piperidine-1-carboxylate
CID 106632864
tert-butyl 2-[(4-azidoanilino)methyl]piperidine-1-carboxylate
CID 169325722
tert-butyl 2-[(3-methylsulfanylanilino)methyl]pyrrolidine-1-carboxylate
CID 106636223

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[4-(dimethylamino)anilino]methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[[4-(dimethylamino)anilino]methyl]pyrrolidine-1-carboxylate (CID 106637002) is tert-butyl 2-[[4-(dimethylamino)anilino]methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[[4-(dimethylamino)anilino]methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[[4-(dimethylamino)anilino]methyl]pyrrolidine-1-carboxylate is CN(C)c1ccc(NCC2CCCN2C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl 2-[[4-(dimethylamino)anilino]methyl]pyrrolidine-1-carboxylate?
The InChIKey is XPBDOBBEXDDNTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O2/c1-18(2,3)23-17(22)21-12-6-7-16(21)13-19-14-8-10-15(11-9-14)20(4)5/h8-11,16,19H,6-7,12-13H2,1-5H3.
What are the key properties of tert-butyl 2-[[4-(dimethylamino)anilino]methyl]pyrrolidine-1-carboxylate?
tert-butyl 2-[[4-(dimethylamino)anilino]methyl]pyrrolidine-1-carboxylate has a molecular weight of 319.45 g/mol, XLogP of 3.56, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[4-(dimethylamino)anilino]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 106637002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).