(2S)-3-methyl-1-N-(oxan-4-ylmethyl)pentane-1,2-diamine

C12H26N2O — CID 68721418

IUPAC(2S)-3-methyl-1-N-(oxan-4-ylmethyl)pentane-1,2-diamine
SMILESCCC(C)[C@H](N)CNCC1CCOCC1
InChIInChI=1S/C12H26N2O/c1-3-10(2)12(13)9-14-8-11-4-6-15-7-5-11/h10-12,14H,3-9,13H2,1-2H3/t10?,12-/m1/s1
InChIKeyZDGLTPNJGQBPNU-TVKKRMFBSA-N
MW214.35 g/mol
LogP1.38
Rot. Bonds6

About (2S)-3-methyl-1-N-(oxan-4-ylmethyl)pentane-1,2-diamine

(2S)-3-methyl-1-N-(oxan-4-ylmethyl)pentane-1,2-diamine (PubChem CID 68721418) has the molecular formula C12H26N2O and a molecular weight of 214.35 g/mol. Its IUPAC name is (2S)-3-methyl-1-N-(oxan-4-ylmethyl)pentane-1,2-diamine.

Molecular Properties

Compound Name(2S)-3-methyl-1-N-(oxan-4-ylmethyl)pentane-1,2-diamine
PubChem CID68721418
Molecular FormulaC12H26N2O
Molecular Weight214.35 g/mol
Exact Mass214.20
IUPAC Name(2S)-3-methyl-1-N-(oxan-4-ylmethyl)pentane-1,2-diamine
SMILESCCC(C)[C@H](N)CNCC1CCOCC1
InChIInChI=1S/C12H26N2O/c1-3-10(2)12(13)9-14-8-11-4-6-15-7-5-11/h10-12,14H,3-9,13H2,1-2H3/t10?,12-/m1/s1
InChIKeyZDGLTPNJGQBPNU-TVKKRMFBSA-N
XLogP1.38
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.35
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-N-(cyclopropylmethyl)-3-methylpentane-1,2-diamine
CID 61150629
2-methyl-N-(oxan-4-ylmethyl)butan-1-amine
CID 62694542
3-methyl-1-(oxan-4-yl)pentan-2-amine
CID 63716846
2-ethyl-N'-(oxan-4-ylmethyl)propane-1,3-diamine
CID 115251525
1-(oxan-4-ylmethylamino)pentan-2-ol
CID 115685627
2-methyl-N-(oxolan-3-ylmethyl)butan-1-amine
CID 60919551
1-N,3-dimethyl-1-N-(oxan-4-ylmethyl)pentane-1,2-diamine
CID 63707559
3-methyl-N-(oxan-4-ylmethyl)butan-1-amine
CID 62385670
1-methoxy-3-(oxan-4-ylmethylamino)propan-2-ol
CID 63930500
N-(oxan-4-ylmethyl)-2-piperidin-1-ylpropan-1-amine
CID 55066116
N'-butan-2-yl-N'-methyl-N-(oxan-4-ylmethyl)ethane-1,2-diamine
CID 115685568
N'-(oxan-4-ylmethyl)methanediamine
CID 115225805

Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-1-N-(oxan-4-ylmethyl)pentane-1,2-diamine?
The IUPAC name of (2S)-3-methyl-1-N-(oxan-4-ylmethyl)pentane-1,2-diamine (CID 68721418) is (2S)-3-methyl-1-N-(oxan-4-ylmethyl)pentane-1,2-diamine.
What is the SMILES notation for (2S)-3-methyl-1-N-(oxan-4-ylmethyl)pentane-1,2-diamine?
The canonical SMILES for (2S)-3-methyl-1-N-(oxan-4-ylmethyl)pentane-1,2-diamine is CCC(C)[C@H](N)CNCC1CCOCC1.
What is the InChIKey of (2S)-3-methyl-1-N-(oxan-4-ylmethyl)pentane-1,2-diamine?
The InChIKey is ZDGLTPNJGQBPNU-TVKKRMFBSA-N. The full InChI is InChI=1S/C12H26N2O/c1-3-10(2)12(13)9-14-8-11-4-6-15-7-5-11/h10-12,14H,3-9,13H2,1-2H3/t10?,12-/m1/s1.
What are the key properties of (2S)-3-methyl-1-N-(oxan-4-ylmethyl)pentane-1,2-diamine?
(2S)-3-methyl-1-N-(oxan-4-ylmethyl)pentane-1,2-diamine has a molecular weight of 214.35 g/mol, XLogP of 1.38, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-1-N-(oxan-4-ylmethyl)pentane-1,2-diamine is sourced from PubChem (CID 68721418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).