(3S)-3-(aminomethyl)-1-(3,4-dimethylpiperidin-1-yl)-5-methylhexan-1-one

C15H30N2O — CID 104874375

IUPAC(3S)-3-(aminomethyl)-1-(3,4-dimethylpiperidin-1-yl)-5-methylhexan-1-one
SMILESCC(C)C[C@H](CN)CC(=O)N1CCC(C)C(C)C1
InChIInChI=1S/C15H30N2O/c1-11(2)7-14(9-16)8-15(18)17-6-5-12(3)13(4)10-17/h11-14H,5-10,16H2,1-4H3/t12?,13?,14-/m0/s1
InChIKeyYLHATQYVNFWSDY-RUXDESIVSA-N
MW254.42 g/mol
LogP2.50
Rot. Bonds5

About (3S)-3-(aminomethyl)-1-(3,4-dimethylpiperidin-1-yl)-5-methylhexan-1-one

(3S)-3-(aminomethyl)-1-(3,4-dimethylpiperidin-1-yl)-5-methylhexan-1-one (PubChem CID 104874375) has the molecular formula C15H30N2O and a molecular weight of 254.42 g/mol. Its IUPAC name is (3S)-3-(aminomethyl)-1-(3,4-dimethylpiperidin-1-yl)-5-methylhexan-1-one.

Molecular Properties

Compound Name(3S)-3-(aminomethyl)-1-(3,4-dimethylpiperidin-1-yl)-5-methylhexan-1-one
PubChem CID104874375
Molecular FormulaC15H30N2O
Molecular Weight254.42 g/mol
Exact Mass254.24
IUPAC Name(3S)-3-(aminomethyl)-1-(3,4-dimethylpiperidin-1-yl)-5-methylhexan-1-one
SMILESCC(C)C[C@H](CN)CC(=O)N1CCC(C)C(C)C1
InChIInChI=1S/C15H30N2O/c1-11(2)7-14(9-16)8-15(18)17-6-5-12(3)13(4)10-17/h11-14H,5-10,16H2,1-4H3/t12?,13?,14-/m0/s1
InChIKeyYLHATQYVNFWSDY-RUXDESIVSA-N
XLogP2.50
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.42
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[[1-[(3S)-3-(aminomethyl)-5-methylhexanoyl]piperidin-4-yl]methyl]acetamide
CID 102736188
4-amino-1-(3-hydroxypyrrolidin-1-yl)-3-methylbutan-1-one
CID 81080868
3-(aminomethyl)-1-(3-hydroxypiperidin-1-yl)pentan-1-one
CID 81071735
(3S)-3-(aminomethyl)-1-(2,3-dimethylthiomorpholin-4-yl)-5-methylhexan-1-one
CID 104874517
4-[(3S)-3-(aminomethyl)-5-methylhexanoyl]-1-methyl-1,4-diazepan-2-one
CID 102888805
(2R)-2-[(3,4-dimethylpiperidine-1-carbonyl)amino]-4-methylpentanoic acid
CID 104874475
1-(3,4-dimethylpiperidin-1-yl)-2-methoxyethanone
CID 115871790
(3S)-3-(aminomethyl)-1-(3-methoxy-3-methylpiperidin-1-yl)-5-methylhexan-1-one
CID 107392505
[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] (3S)-3-(aminomethyl)-5-methylhexanoate;hydrochloride
CID 122155414
3-(aminomethyl)-5-methylhexanoic acid
CID 4715169
3-(aminomethyl)-1-cycloheptyl-5-methylhexan-1-one
CID 116577015
(3S)-3-(aminomethyl)-N-(2,6-dimethylpiperidin-1-yl)-5-methylhexanamide
CID 83020793

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(aminomethyl)-1-(3,4-dimethylpiperidin-1-yl)-5-methylhexan-1-one?
The IUPAC name of (3S)-3-(aminomethyl)-1-(3,4-dimethylpiperidin-1-yl)-5-methylhexan-1-one (CID 104874375) is (3S)-3-(aminomethyl)-1-(3,4-dimethylpiperidin-1-yl)-5-methylhexan-1-one.
What is the SMILES notation for (3S)-3-(aminomethyl)-1-(3,4-dimethylpiperidin-1-yl)-5-methylhexan-1-one?
The canonical SMILES for (3S)-3-(aminomethyl)-1-(3,4-dimethylpiperidin-1-yl)-5-methylhexan-1-one is CC(C)C[C@H](CN)CC(=O)N1CCC(C)C(C)C1.
What is the InChIKey of (3S)-3-(aminomethyl)-1-(3,4-dimethylpiperidin-1-yl)-5-methylhexan-1-one?
The InChIKey is YLHATQYVNFWSDY-RUXDESIVSA-N. The full InChI is InChI=1S/C15H30N2O/c1-11(2)7-14(9-16)8-15(18)17-6-5-12(3)13(4)10-17/h11-14H,5-10,16H2,1-4H3/t12?,13?,14-/m0/s1.
What are the key properties of (3S)-3-(aminomethyl)-1-(3,4-dimethylpiperidin-1-yl)-5-methylhexan-1-one?
(3S)-3-(aminomethyl)-1-(3,4-dimethylpiperidin-1-yl)-5-methylhexan-1-one has a molecular weight of 254.42 g/mol, XLogP of 2.50, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(aminomethyl)-1-(3,4-dimethylpiperidin-1-yl)-5-methylhexan-1-one is sourced from PubChem (CID 104874375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).