(3S)-3-(aminomethyl)-N-(2-hydroxyethyl)-5-methyl-N-prop-2-enylhexanamide

C13H26N2O2 — CID 104869517

IUPAC(3S)-3-(aminomethyl)-N-(2-hydroxyethyl)-5-methyl-N-prop-2-enylhexanamide
SMILESC=CCN(CCO)C(=O)C[C@@H](CN)CC(C)C
InChIInChI=1S/C13H26N2O2/c1-4-5-15(6-7-16)13(17)9-12(10-14)8-11(2)3/h4,11-12,16H,1,5-10,14H2,2-3H3/t12-/m0/s1
InChIKeyFZKSCOKZMSITIV-LBPRGKRZSA-N
MW242.36 g/mol
LogP1.00
Rot. Bonds9

About (3S)-3-(aminomethyl)-N-(2-hydroxyethyl)-5-methyl-N-prop-2-enylhexanamide

(3S)-3-(aminomethyl)-N-(2-hydroxyethyl)-5-methyl-N-prop-2-enylhexanamide (PubChem CID 104869517) has the molecular formula C13H26N2O2 and a molecular weight of 242.36 g/mol. Its IUPAC name is (3S)-3-(aminomethyl)-N-(2-hydroxyethyl)-5-methyl-N-prop-2-enylhexanamide.

Molecular Properties

Compound Name(3S)-3-(aminomethyl)-N-(2-hydroxyethyl)-5-methyl-N-prop-2-enylhexanamide
PubChem CID104869517
Molecular FormulaC13H26N2O2
Molecular Weight242.36 g/mol
Exact Mass242.20
IUPAC Name(3S)-3-(aminomethyl)-N-(2-hydroxyethyl)-5-methyl-N-prop-2-enylhexanamide
SMILESC=CCN(CCO)C(=O)C[C@@H](CN)CC(C)C
InChIInChI=1S/C13H26N2O2/c1-4-5-15(6-7-16)13(17)9-12(10-14)8-11(2)3/h4,11-12,16H,1,5-10,14H2,2-3H3/t12-/m0/s1
InChIKeyFZKSCOKZMSITIV-LBPRGKRZSA-N
XLogP1.00
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.36
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-(aminomethyl)-N-(2-hydroxyethyl)-5-methyl-N-prop-2-enylhexanamide?
The IUPAC name of (3S)-3-(aminomethyl)-N-(2-hydroxyethyl)-5-methyl-N-prop-2-enylhexanamide (CID 104869517) is (3S)-3-(aminomethyl)-N-(2-hydroxyethyl)-5-methyl-N-prop-2-enylhexanamide.
What is the SMILES notation for (3S)-3-(aminomethyl)-N-(2-hydroxyethyl)-5-methyl-N-prop-2-enylhexanamide?
The canonical SMILES for (3S)-3-(aminomethyl)-N-(2-hydroxyethyl)-5-methyl-N-prop-2-enylhexanamide is C=CCN(CCO)C(=O)C[C@@H](CN)CC(C)C.
What is the InChIKey of (3S)-3-(aminomethyl)-N-(2-hydroxyethyl)-5-methyl-N-prop-2-enylhexanamide?
The InChIKey is FZKSCOKZMSITIV-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H26N2O2/c1-4-5-15(6-7-16)13(17)9-12(10-14)8-11(2)3/h4,11-12,16H,1,5-10,14H2,2-3H3/t12-/m0/s1.
What are the key properties of (3S)-3-(aminomethyl)-N-(2-hydroxyethyl)-5-methyl-N-prop-2-enylhexanamide?
(3S)-3-(aminomethyl)-N-(2-hydroxyethyl)-5-methyl-N-prop-2-enylhexanamide has a molecular weight of 242.36 g/mol, XLogP of 1.00, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(aminomethyl)-N-(2-hydroxyethyl)-5-methyl-N-prop-2-enylhexanamide is sourced from PubChem (CID 104869517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).