(3S)-3-(aminomethyl)-5-methyl-N-[(E)-pent-3-enyl]hexanamide

C13H26N2O — CID 104861311

IUPAC(3S)-3-(aminomethyl)-5-methyl-N-[(E)-pent-3-enyl]hexanamide
SMILESC/C=C/CCNC(=O)C[C@@H](CN)CC(C)C
InChIInChI=1S/C13H26N2O/c1-4-5-6-7-15-13(16)9-12(10-14)8-11(2)3/h4-5,11-12H,6-10,14H2,1-3H3,(H,15,16)/b5-4+/t12-/m0/s1
InChIKeySKFJOHXYPWGIAA-ITKZLYELSA-N
MW226.36 g/mol
LogP2.08
Rot. Bonds8

About (3S)-3-(aminomethyl)-5-methyl-N-[(E)-pent-3-enyl]hexanamide

(3S)-3-(aminomethyl)-5-methyl-N-[(E)-pent-3-enyl]hexanamide (PubChem CID 104861311) has the molecular formula C13H26N2O and a molecular weight of 226.36 g/mol. Its IUPAC name is (3S)-3-(aminomethyl)-5-methyl-N-[(E)-pent-3-enyl]hexanamide.

Molecular Properties

Compound Name(3S)-3-(aminomethyl)-5-methyl-N-[(E)-pent-3-enyl]hexanamide
PubChem CID104861311
Molecular FormulaC13H26N2O
Molecular Weight226.36 g/mol
Exact Mass226.20
IUPAC Name(3S)-3-(aminomethyl)-5-methyl-N-[(E)-pent-3-enyl]hexanamide
SMILESC/C=C/CCNC(=O)C[C@@H](CN)CC(C)C
InChIInChI=1S/C13H26N2O/c1-4-5-6-7-15-13(16)9-12(10-14)8-11(2)3/h4-5,11-12H,6-10,14H2,1-3H3,(H,15,16)/b5-4+/t12-/m0/s1
InChIKeySKFJOHXYPWGIAA-ITKZLYELSA-N
XLogP2.08
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.36
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3S)-3-(aminomethyl)-N-[2-(carbamoylamino)ethyl]-5-methylhexanamide
CID 83110554
3-(aminomethyl)-N-(6-hydroxyhexyl)-5-methylhexanamide
CID 107842492
5-[[(3S)-3-(aminomethyl)-5-methylhexanoyl]amino]-2-methylpentanoic acid
CID 103870685
3-(aminomethyl)-N-(2-hydroxy-4-methylpentyl)-5-methylhexanamide
CID 107152937
(3S)-3-(aminomethyl)-N-(2-hydroxy-4-methylpentyl)-5-methylhexanamide
CID 107152919
3-(aminomethyl)-N-[2-(ethylsulfamoyl)ethyl]-5-methylhexanamide
CID 106337101
3-(aminomethyl)-N-[3-(2-hydroxyethoxy)propyl]-5-methylhexanamide
CID 106310633
(3S)-3-(aminomethyl)-N-(3-cyclopentylpropyl)-5-methylhexanamide
CID 106011625
(3S)-3-(aminomethyl)-5-methyl-N-(2-methylsulfinylpropyl)hexanamide
CID 104865579
2-chloro-N-[(E)-pent-3-enyl]acetamide
CID 115879893
(3S)-3-(aminomethyl)-N-(2-hydroxypentyl)-5-methylhexanamide
CID 113495819
3-(aminomethyl)-N-(2-hydroxy-4,4-dimethylpentyl)-5-methylhexanamide
CID 107152806

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(aminomethyl)-5-methyl-N-[(E)-pent-3-enyl]hexanamide?
The IUPAC name of (3S)-3-(aminomethyl)-5-methyl-N-[(E)-pent-3-enyl]hexanamide (CID 104861311) is (3S)-3-(aminomethyl)-5-methyl-N-[(E)-pent-3-enyl]hexanamide.
What is the SMILES notation for (3S)-3-(aminomethyl)-5-methyl-N-[(E)-pent-3-enyl]hexanamide?
The canonical SMILES for (3S)-3-(aminomethyl)-5-methyl-N-[(E)-pent-3-enyl]hexanamide is C/C=C/CCNC(=O)C[C@@H](CN)CC(C)C.
What is the InChIKey of (3S)-3-(aminomethyl)-5-methyl-N-[(E)-pent-3-enyl]hexanamide?
The InChIKey is SKFJOHXYPWGIAA-ITKZLYELSA-N. The full InChI is InChI=1S/C13H26N2O/c1-4-5-6-7-15-13(16)9-12(10-14)8-11(2)3/h4-5,11-12H,6-10,14H2,1-3H3,(H,15,16)/b5-4+/t12-/m0/s1.
What are the key properties of (3S)-3-(aminomethyl)-5-methyl-N-[(E)-pent-3-enyl]hexanamide?
(3S)-3-(aminomethyl)-5-methyl-N-[(E)-pent-3-enyl]hexanamide has a molecular weight of 226.36 g/mol, XLogP of 2.08, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(aminomethyl)-5-methyl-N-[(E)-pent-3-enyl]hexanamide is sourced from PubChem (CID 104861311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).