(4-amino-2-methylphenyl)-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]methanone

C15H23N3O — CID 62886056

IUPAC(4-amino-2-methylphenyl)-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]methanone
SMILESCc1cc(N)ccc1C(=O)N1CCCC1CN(C)C
InChIInChI=1S/C15H23N3O/c1-11-9-12(16)6-7-14(11)15(19)18-8-4-5-13(18)10-17(2)3/h6-7,9,13H,4-5,8,10,16H2,1-3H3
InChIKeyLJBQFYMLBQBDMA-UHFFFAOYSA-N
MW261.37 g/mol
LogP1.74
Rot. Bonds3

About (4-amino-2-methylphenyl)-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]methanone

(4-amino-2-methylphenyl)-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]methanone (PubChem CID 62886056) has the molecular formula C15H23N3O and a molecular weight of 261.37 g/mol. Its IUPAC name is (4-amino-2-methylphenyl)-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(4-amino-2-methylphenyl)-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]methanone
PubChem CID62886056
Molecular FormulaC15H23N3O
Molecular Weight261.37 g/mol
Exact Mass261.18
IUPAC Name(4-amino-2-methylphenyl)-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]methanone
SMILESCc1cc(N)ccc1C(=O)N1CCCC1CN(C)C
InChIInChI=1S/C15H23N3O/c1-11-9-12(16)6-7-14(11)15(19)18-8-4-5-13(18)10-17(2)3/h6-7,9,13H,4-5,8,10,16H2,1-3H3
InChIKeyLJBQFYMLBQBDMA-UHFFFAOYSA-N
XLogP1.74
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.37
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

(4-amino-2-methylphenyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 94007740
(2-amino-4-fluorophenyl)-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]methanone
CID 63110422
(3-aminophenyl)-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]methanone
CID 62885357
(5-amino-2-methyl-3-pyridinyl)-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]methanone
CID 55127274
(2-amino-4-methoxyphenyl)-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]methanone
CID 115413192
(3-amino-5-bromo-2-methylphenyl)-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]methanone
CID 107872705
(4-amino-3-hydroxyphenyl)-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]methanone
CID 107075186
(5-amino-2-pyridinyl)-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]methanone
CID 81316793
(3-amino-4-pyridinyl)-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]methanone
CID 105069899
(2-bromo-5-fluorophenyl)-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]methanone
CID 62888810
(2-chlorofuran-3-yl)-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]methanone
CID 106686764
5-amino-2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]benzoic acid
CID 62889596

Frequently Asked Questions

What is the IUPAC name of (4-amino-2-methylphenyl)-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]methanone?
The IUPAC name of (4-amino-2-methylphenyl)-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]methanone (CID 62886056) is (4-amino-2-methylphenyl)-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]methanone.
What is the SMILES notation for (4-amino-2-methylphenyl)-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]methanone?
The canonical SMILES for (4-amino-2-methylphenyl)-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]methanone is Cc1cc(N)ccc1C(=O)N1CCCC1CN(C)C.
What is the InChIKey of (4-amino-2-methylphenyl)-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]methanone?
The InChIKey is LJBQFYMLBQBDMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O/c1-11-9-12(16)6-7-14(11)15(19)18-8-4-5-13(18)10-17(2)3/h6-7,9,13H,4-5,8,10,16H2,1-3H3.
What are the key properties of (4-amino-2-methylphenyl)-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]methanone?
(4-amino-2-methylphenyl)-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]methanone has a molecular weight of 261.37 g/mol, XLogP of 1.74, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-2-methylphenyl)-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 62886056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).