1-(tert-butylamino)-3-(3-chloro-4-pyridinyl)propan-2-one

C12H17ClN2O — CID 116588823

IUPAC1-(tert-butylamino)-3-(3-chloro-4-pyridinyl)propan-2-one
SMILESCC(C)(C)NCC(=O)Cc1ccncc1Cl
InChIInChI=1S/C12H17ClN2O/c1-12(2,3)15-7-10(16)6-9-4-5-14-8-11(9)13/h4-5,8,15H,6-7H2,1-3H3
InChIKeyCJTHOHHUPXRRBY-UHFFFAOYSA-N
MW240.73 g/mol
LogP2.23
Rot. Bonds4

About 1-(tert-butylamino)-3-(3-chloro-4-pyridinyl)propan-2-one

1-(tert-butylamino)-3-(3-chloro-4-pyridinyl)propan-2-one (PubChem CID 116588823) has the molecular formula C12H17ClN2O and a molecular weight of 240.73 g/mol. Its IUPAC name is 1-(tert-butylamino)-3-(3-chloro-4-pyridinyl)propan-2-one.

Molecular Properties

Compound Name1-(tert-butylamino)-3-(3-chloro-4-pyridinyl)propan-2-one
PubChem CID116588823
Molecular FormulaC12H17ClN2O
Molecular Weight240.73 g/mol
Exact Mass240.10
IUPAC Name1-(tert-butylamino)-3-(3-chloro-4-pyridinyl)propan-2-one
SMILESCC(C)(C)NCC(=O)Cc1ccncc1Cl
InChIInChI=1S/C12H17ClN2O/c1-12(2,3)15-7-10(16)6-9-4-5-14-8-11(9)13/h4-5,8,15H,6-7H2,1-3H3
InChIKeyCJTHOHHUPXRRBY-UHFFFAOYSA-N
XLogP2.23
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.73
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-chloro-4-pyridinyl)-3-(prop-2-ynylamino)propan-2-one
CID 116589399
1-(3-chloro-4-pyridinyl)-3-methylbutan-2-one
CID 64989470
4-amino-1-(3-chloro-4-pyridinyl)-5,5-dimethylhexan-2-one
CID 116608406
1-(3-chloro-4-pyridinyl)-3-(dimethylamino)-3-methylbutan-2-one
CID 79047726
4-(tert-butylamino)-1-(3-chloro-4-pyridinyl)-2-methylbutan-2-ol
CID 66002261
1-(3-chloro-4-pyridinyl)-5-hydroxypentan-2-one
CID 106677511
1-(3-chloro-4-pyridinyl)octan-2-one
CID 114753056
methyl (3S)-3-[(3-chloro-4-pyridinyl)methylamino]-3-methylpentanoate
CID 97025252
(3-chloro-4-pyridinyl)methylcarbamic acid
CID 176952397
3-(3-chloro-4-pyridinyl)-2,2-dimethylpropanal
CID 130705947
1-(3-chloro-4-pyridinyl)-3-propylhexan-2-one
CID 112655389
N-[2-(tert-butylamino)-2-oxoethyl]-3-chloropyridine-4-carboxamide
CID 79079783

Frequently Asked Questions

What is the IUPAC name of 1-(tert-butylamino)-3-(3-chloro-4-pyridinyl)propan-2-one?
The IUPAC name of 1-(tert-butylamino)-3-(3-chloro-4-pyridinyl)propan-2-one (CID 116588823) is 1-(tert-butylamino)-3-(3-chloro-4-pyridinyl)propan-2-one.
What is the SMILES notation for 1-(tert-butylamino)-3-(3-chloro-4-pyridinyl)propan-2-one?
The canonical SMILES for 1-(tert-butylamino)-3-(3-chloro-4-pyridinyl)propan-2-one is CC(C)(C)NCC(=O)Cc1ccncc1Cl.
What is the InChIKey of 1-(tert-butylamino)-3-(3-chloro-4-pyridinyl)propan-2-one?
The InChIKey is CJTHOHHUPXRRBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN2O/c1-12(2,3)15-7-10(16)6-9-4-5-14-8-11(9)13/h4-5,8,15H,6-7H2,1-3H3.
What are the key properties of 1-(tert-butylamino)-3-(3-chloro-4-pyridinyl)propan-2-one?
1-(tert-butylamino)-3-(3-chloro-4-pyridinyl)propan-2-one has a molecular weight of 240.73 g/mol, XLogP of 2.23, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(tert-butylamino)-3-(3-chloro-4-pyridinyl)propan-2-one is sourced from PubChem (CID 116588823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).