(3S)-3-(aminomethyl)-N-[(3-hydroxyoxolan-3-yl)methyl]-5-methylhexanamide

C13H26N2O3 — CID 106101380

IUPAC(3S)-3-(aminomethyl)-N-[(3-hydroxyoxolan-3-yl)methyl]-5-methylhexanamide
SMILESCC(C)C[C@H](CN)CC(=O)NCC1(O)CCOC1
InChIInChI=1S/C13H26N2O3/c1-10(2)5-11(7-14)6-12(16)15-8-13(17)3-4-18-9-13/h10-11,17H,3-9,14H2,1-2H3,(H,15,16)/t11-,13?/m0/s1
InChIKeyXJSZEIGZSXPPQH-AMGKYWFPSA-N
MW258.36 g/mol
LogP0.27
Rot. Bonds7

About (3S)-3-(aminomethyl)-N-[(3-hydroxyoxolan-3-yl)methyl]-5-methylhexanamide

(3S)-3-(aminomethyl)-N-[(3-hydroxyoxolan-3-yl)methyl]-5-methylhexanamide (PubChem CID 106101380) has the molecular formula C13H26N2O3 and a molecular weight of 258.36 g/mol. Its IUPAC name is (3S)-3-(aminomethyl)-N-[(3-hydroxyoxolan-3-yl)methyl]-5-methylhexanamide.

Molecular Properties

Compound Name(3S)-3-(aminomethyl)-N-[(3-hydroxyoxolan-3-yl)methyl]-5-methylhexanamide
PubChem CID106101380
Molecular FormulaC13H26N2O3
Molecular Weight258.36 g/mol
Exact Mass258.19
IUPAC Name(3S)-3-(aminomethyl)-N-[(3-hydroxyoxolan-3-yl)methyl]-5-methylhexanamide
SMILESCC(C)C[C@H](CN)CC(=O)NCC1(O)CCOC1
InChIInChI=1S/C13H26N2O3/c1-10(2)5-11(7-14)6-12(16)15-8-13(17)3-4-18-9-13/h10-11,17H,3-9,14H2,1-2H3,(H,15,16)/t11-,13?/m0/s1
InChIKeyXJSZEIGZSXPPQH-AMGKYWFPSA-N
XLogP0.27
TPSA84.58 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 50.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-amino-N-[(3-hydroxyoxolan-3-yl)methyl]-4-methylpentanamide
CID 106101485
3-amino-N-[(3-hydroxyoxolan-3-yl)methyl]-2-methylpropanamide
CID 106101303
3-(ethylamino)-N-[(3-hydroxyoxolan-3-yl)methyl]butanamide
CID 106101375
6-amino-4-ethyl-N-[(3-hydroxyoxolan-3-yl)methyl]hexanamide
CID 106101353
3-amino-3-cyclopropyl-N-[(3-hydroxyoxolan-3-yl)methyl]propanamide
CID 106101542
2-amino-N-[(3-hydroxyoxolan-3-yl)methyl]propanamide
CID 106101394
3-(aminomethyl)-5-methyl-N-(3-methyloxan-3-yl)hexanamide
CID 114113698
N-[(3-hydroxyoxolan-3-yl)methyl]-2-propan-2-ylsulfanylacetamide
CID 103848866
2-chloro-N-[(3-hydroxyoxolan-3-yl)methyl]acetamide
CID 106765719
N-[(3-hydroxyoxolan-3-yl)methyl]-3,3-dimethylbutanamide
CID 103849517
N-[(3-hydroxyoxolan-3-yl)methyl]-2-methylsulfanylacetamide
CID 103848673
(2S)-2-amino-N-[(3-hydroxyoxolan-3-yl)methyl]-3,3-dimethylbutanamide
CID 106101444

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(aminomethyl)-N-[(3-hydroxyoxolan-3-yl)methyl]-5-methylhexanamide?
The IUPAC name of (3S)-3-(aminomethyl)-N-[(3-hydroxyoxolan-3-yl)methyl]-5-methylhexanamide (CID 106101380) is (3S)-3-(aminomethyl)-N-[(3-hydroxyoxolan-3-yl)methyl]-5-methylhexanamide.
What is the SMILES notation for (3S)-3-(aminomethyl)-N-[(3-hydroxyoxolan-3-yl)methyl]-5-methylhexanamide?
The canonical SMILES for (3S)-3-(aminomethyl)-N-[(3-hydroxyoxolan-3-yl)methyl]-5-methylhexanamide is CC(C)C[C@H](CN)CC(=O)NCC1(O)CCOC1.
What is the InChIKey of (3S)-3-(aminomethyl)-N-[(3-hydroxyoxolan-3-yl)methyl]-5-methylhexanamide?
The InChIKey is XJSZEIGZSXPPQH-AMGKYWFPSA-N. The full InChI is InChI=1S/C13H26N2O3/c1-10(2)5-11(7-14)6-12(16)15-8-13(17)3-4-18-9-13/h10-11,17H,3-9,14H2,1-2H3,(H,15,16)/t11-,13?/m0/s1.
What are the key properties of (3S)-3-(aminomethyl)-N-[(3-hydroxyoxolan-3-yl)methyl]-5-methylhexanamide?
(3S)-3-(aminomethyl)-N-[(3-hydroxyoxolan-3-yl)methyl]-5-methylhexanamide has a molecular weight of 258.36 g/mol, XLogP of 0.27, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(aminomethyl)-N-[(3-hydroxyoxolan-3-yl)methyl]-5-methylhexanamide is sourced from PubChem (CID 106101380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).