(4-tert-butylphenyl)-[3-(methylamino)pyrrolidin-1-yl]methanone;hydrochloride

C16H25ClN2O — CID 119413934

IUPAC(4-tert-butylphenyl)-[3-(methylamino)pyrrolidin-1-yl]methanone;hydrochloride
SMILESCNC1CCN(C(=O)c2ccc(C(C)(C)C)cc2)C1.Cl
InChIInChI=1S/C16H24N2O.ClH/c1-16(2,3)13-7-5-12(6-8-13)15(19)18-10-9-14(11-18)17-4;/h5-8,14,17H,9-11H2,1-4H3;1H
InChIKeyQIBVLVHJZJQADJ-UHFFFAOYSA-N
MW296.84 g/mol
LogP2.84
Rot. Bonds2

About (4-tert-butylphenyl)-[3-(methylamino)pyrrolidin-1-yl]methanone;hydrochloride

(4-tert-butylphenyl)-[3-(methylamino)pyrrolidin-1-yl]methanone;hydrochloride (PubChem CID 119413934) has the molecular formula C16H25ClN2O and a molecular weight of 296.84 g/mol. Its IUPAC name is (4-tert-butylphenyl)-[3-(methylamino)pyrrolidin-1-yl]methanone;hydrochloride.

Molecular Properties

Compound Name(4-tert-butylphenyl)-[3-(methylamino)pyrrolidin-1-yl]methanone;hydrochloride
PubChem CID119413934
Molecular FormulaC16H25ClN2O
Molecular Weight296.84 g/mol
Exact Mass296.17
IUPAC Name(4-tert-butylphenyl)-[3-(methylamino)pyrrolidin-1-yl]methanone;hydrochloride
SMILESCNC1CCN(C(=O)c2ccc(C(C)(C)C)cc2)C1.Cl
InChIInChI=1S/C16H24N2O.ClH/c1-16(2,3)13-7-5-12(6-8-13)15(19)18-10-9-14(11-18)17-4;/h5-8,14,17H,9-11H2,1-4H3;1H
InChIKeyQIBVLVHJZJQADJ-UHFFFAOYSA-N
XLogP2.84
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.84
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(4-fluorophenyl)-[3-(methylamino)pyrrolidin-1-yl]methanone;hydrochloride
CID 119413852
[3-(methylamino)pyrrolidin-1-yl]-(4-methylphenyl)methanone
CID 81467156
(4-bromophenyl)-[3-(methylamino)pyrrolidin-1-yl]methanone
CID 81466873
(4-tert-butylphenyl)-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 58949513
(4-tert-butylphenyl)-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methanone
CID 121450401
(4-amino-3-methylpiperidin-1-yl)-(4-tert-butylphenyl)methanone;hydrochloride
CID 119592537
(3,4-dichlorophenyl)-[3-(methylamino)pyrrolidin-1-yl]methanone;hydrochloride
CID 119413636
[3-(methylamino)pyrrolidin-1-yl]-(6-methyl-3-pyridinyl)methanone;dihydrochloride
CID 119413830
(4-tert-butylphenyl)-(3-ethylpyrrolidin-1-yl)methanone
CID 159043850
[3-(methylamino)pyrrolidin-1-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone;dihydrochloride
CID 119413882
[3-(methylamino)pyrrolidin-1-yl]-pyridazin-4-ylmethanone
CID 104671679
(4-amino-3-methylpiperidin-1-yl)-(4-tert-butylphenyl)methanone
CID 79879858

Frequently Asked Questions

What is the IUPAC name of (4-tert-butylphenyl)-[3-(methylamino)pyrrolidin-1-yl]methanone;hydrochloride?
The IUPAC name of (4-tert-butylphenyl)-[3-(methylamino)pyrrolidin-1-yl]methanone;hydrochloride (CID 119413934) is (4-tert-butylphenyl)-[3-(methylamino)pyrrolidin-1-yl]methanone;hydrochloride.
What is the SMILES notation for (4-tert-butylphenyl)-[3-(methylamino)pyrrolidin-1-yl]methanone;hydrochloride?
The canonical SMILES for (4-tert-butylphenyl)-[3-(methylamino)pyrrolidin-1-yl]methanone;hydrochloride is CNC1CCN(C(=O)c2ccc(C(C)(C)C)cc2)C1.Cl.
What is the InChIKey of (4-tert-butylphenyl)-[3-(methylamino)pyrrolidin-1-yl]methanone;hydrochloride?
The InChIKey is QIBVLVHJZJQADJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O.ClH/c1-16(2,3)13-7-5-12(6-8-13)15(19)18-10-9-14(11-18)17-4;/h5-8,14,17H,9-11H2,1-4H3;1H.
What are the key properties of (4-tert-butylphenyl)-[3-(methylamino)pyrrolidin-1-yl]methanone;hydrochloride?
(4-tert-butylphenyl)-[3-(methylamino)pyrrolidin-1-yl]methanone;hydrochloride has a molecular weight of 296.84 g/mol, XLogP of 2.84, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butylphenyl)-[3-(methylamino)pyrrolidin-1-yl]methanone;hydrochloride is sourced from PubChem (CID 119413934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).