(3S)-3-(aminomethyl)-1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-5-methylhexan-1-one

C15H28N2O2 — CID 104921270

IUPAC(3S)-3-(aminomethyl)-1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-5-methylhexan-1-one
SMILESCOCC1=CCN(C(=O)C[C@@H](CN)CC(C)C)CC1
InChIInChI=1S/C15H28N2O2/c1-12(2)8-14(10-16)9-15(18)17-6-4-13(5-7-17)11-19-3/h4,12,14H,5-11,16H2,1-3H3/t14-/m0/s1
InChIKeyIHYHHJRPZFEVRH-AWEZNQCLSA-N
MW268.40 g/mol
LogP1.80
Rot. Bonds7

About (3S)-3-(aminomethyl)-1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-5-methylhexan-1-one

(3S)-3-(aminomethyl)-1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-5-methylhexan-1-one (PubChem CID 104921270) has the molecular formula C15H28N2O2 and a molecular weight of 268.40 g/mol. Its IUPAC name is (3S)-3-(aminomethyl)-1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-5-methylhexan-1-one.

Molecular Properties

Compound Name(3S)-3-(aminomethyl)-1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-5-methylhexan-1-one
PubChem CID104921270
Molecular FormulaC15H28N2O2
Molecular Weight268.40 g/mol
Exact Mass268.22
IUPAC Name(3S)-3-(aminomethyl)-1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-5-methylhexan-1-one
SMILESCOCC1=CCN(C(=O)C[C@@H](CN)CC(C)C)CC1
InChIInChI=1S/C15H28N2O2/c1-12(2)8-14(10-16)9-15(18)17-6-4-13(5-7-17)11-19-3/h4,12,14H,5-11,16H2,1-3H3/t14-/m0/s1
InChIKeyIHYHHJRPZFEVRH-AWEZNQCLSA-N
XLogP1.80
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.40
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-cyclohexyl-N-[2-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]acetamide
CID 86798222
[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-[(3S)-piperidin-3-yl]methanone
CID 104921250
(2R)-2-amino-1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-4-methylpentan-1-one
CID 104921261
(2S,3S)-2-amino-1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-3-methylpentan-1-one
CID 104921271
(2S)-2-amino-1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-3-methylpentan-1-one
CID 104921277
[4-(aminomethyl)cyclohexyl]-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone
CID 104963830
[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-(3-propan-2-ylpyrrolidin-3-yl)methanone
CID 106981333
2-(aminomethyl)-1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-4,4-dimethylpentan-1-one
CID 107472800
3-(aminomethyl)-5-methyl-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)hexan-1-one
CID 113581348
(3S)-3-(aminomethyl)-5-methyl-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)hexan-1-one
CID 113581387
(2-aminocyclopentyl)-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone
CID 113581416
(4-aminocyclopent-2-en-1-yl)-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone
CID 113581418

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(aminomethyl)-1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-5-methylhexan-1-one?
The IUPAC name of (3S)-3-(aminomethyl)-1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-5-methylhexan-1-one (CID 104921270) is (3S)-3-(aminomethyl)-1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-5-methylhexan-1-one.
What is the SMILES notation for (3S)-3-(aminomethyl)-1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-5-methylhexan-1-one?
The canonical SMILES for (3S)-3-(aminomethyl)-1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-5-methylhexan-1-one is COCC1=CCN(C(=O)C[C@@H](CN)CC(C)C)CC1.
What is the InChIKey of (3S)-3-(aminomethyl)-1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-5-methylhexan-1-one?
The InChIKey is IHYHHJRPZFEVRH-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H28N2O2/c1-12(2)8-14(10-16)9-15(18)17-6-4-13(5-7-17)11-19-3/h4,12,14H,5-11,16H2,1-3H3/t14-/m0/s1.
What are the key properties of (3S)-3-(aminomethyl)-1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-5-methylhexan-1-one?
(3S)-3-(aminomethyl)-1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-5-methylhexan-1-one has a molecular weight of 268.40 g/mol, XLogP of 1.80, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(aminomethyl)-1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-5-methylhexan-1-one is sourced from PubChem (CID 104921270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).