(4S)-4-amino-1-(5-tert-butyl-3-pyridinyl)-5-methylhexan-3-one

C16H26N2O — CID 162143785

IUPAC(4S)-4-amino-1-(5-tert-butyl-3-pyridinyl)-5-methylhexan-3-one
SMILESCC(C)[C@H](N)C(=O)CCc1cncc(C(C)(C)C)c1
InChIInChI=1S/C16H26N2O/c1-11(2)15(17)14(19)7-6-12-8-13(10-18-9-12)16(3,4)5/h8-11,15H,6-7,17H2,1-5H3/t15-/m0/s1
InChIKeyBJQXEVKIRXWWHF-HNNXBMFYSA-N
MW262.40 g/mol
LogP2.86
Rot. Bonds5

About (4S)-4-amino-1-(5-tert-butyl-3-pyridinyl)-5-methylhexan-3-one

(4S)-4-amino-1-(5-tert-butyl-3-pyridinyl)-5-methylhexan-3-one (PubChem CID 162143785) has the molecular formula C16H26N2O and a molecular weight of 262.40 g/mol. Its IUPAC name is (4S)-4-amino-1-(5-tert-butyl-3-pyridinyl)-5-methylhexan-3-one.

Molecular Properties

Compound Name(4S)-4-amino-1-(5-tert-butyl-3-pyridinyl)-5-methylhexan-3-one
PubChem CID162143785
Molecular FormulaC16H26N2O
Molecular Weight262.40 g/mol
Exact Mass262.20
IUPAC Name(4S)-4-amino-1-(5-tert-butyl-3-pyridinyl)-5-methylhexan-3-one
SMILESCC(C)[C@H](N)C(=O)CCc1cncc(C(C)(C)C)c1
InChIInChI=1S/C16H26N2O/c1-11(2)15(17)14(19)7-6-12-8-13(10-18-9-12)16(3,4)5/h8-11,15H,6-7,17H2,1-5H3/t15-/m0/s1
InChIKeyBJQXEVKIRXWWHF-HNNXBMFYSA-N
XLogP2.86
TPSA55.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.40
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4R)-4-amino-5-methyl-1-phenylhexan-3-one;hydrochloride
CID 54757376
4-amino-1-[3-(aminomethyl)phenyl]-5-methylhexan-3-one
CID 160914194
3-tert-butyl-5-(3,3-dimethylbutyl)pyridine
CID 139460121
(4R)-4-amino-1-(4-methoxyphenyl)-5-methylhexan-3-one;hydrochloride
CID 159864162
(3S)-3-amino-2,7,7-trimethyloctan-4-one
CID 89201643
(2S)-2-amino-4-[5-(trifluoromethyl)-3-pyridinyl]butanoic acid
CID 169025163
(2R)-2-[(5-tert-butyl-3-pyridinyl)methyl-methylamino]butanoic acid
CID 167982812
3-(5-tert-butyl-3-pyridinyl)-N-(2,2,2-trifluoroethyl)propan-1-amine
CID 160820671
5-tert-butylpyridine-3-carboxamide
CID 59788901
3-(3,5-ditert-butylphenyl)propanamide
CID 58456414
(3S)-3-amino-2-methylheptan-4-one
CID 88971560
N-[(5-tert-butyl-3-pyridinyl)methyl]-2-hydroxy-N-propan-2-ylethanesulfonamide
CID 167759061

Frequently Asked Questions

What is the IUPAC name of (4S)-4-amino-1-(5-tert-butyl-3-pyridinyl)-5-methylhexan-3-one?
The IUPAC name of (4S)-4-amino-1-(5-tert-butyl-3-pyridinyl)-5-methylhexan-3-one (CID 162143785) is (4S)-4-amino-1-(5-tert-butyl-3-pyridinyl)-5-methylhexan-3-one.
What is the SMILES notation for (4S)-4-amino-1-(5-tert-butyl-3-pyridinyl)-5-methylhexan-3-one?
The canonical SMILES for (4S)-4-amino-1-(5-tert-butyl-3-pyridinyl)-5-methylhexan-3-one is CC(C)[C@H](N)C(=O)CCc1cncc(C(C)(C)C)c1.
What is the InChIKey of (4S)-4-amino-1-(5-tert-butyl-3-pyridinyl)-5-methylhexan-3-one?
The InChIKey is BJQXEVKIRXWWHF-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H26N2O/c1-11(2)15(17)14(19)7-6-12-8-13(10-18-9-12)16(3,4)5/h8-11,15H,6-7,17H2,1-5H3/t15-/m0/s1.
What are the key properties of (4S)-4-amino-1-(5-tert-butyl-3-pyridinyl)-5-methylhexan-3-one?
(4S)-4-amino-1-(5-tert-butyl-3-pyridinyl)-5-methylhexan-3-one has a molecular weight of 262.40 g/mol, XLogP of 2.86, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-amino-1-(5-tert-butyl-3-pyridinyl)-5-methylhexan-3-one is sourced from PubChem (CID 162143785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).