(2S)-3-methyl-1-N-(2-morpholin-4-ylethyl)pentane-1,2-diamine

C12H27N3O — CID 68721298

IUPAC(2S)-3-methyl-1-N-(2-morpholin-4-ylethyl)pentane-1,2-diamine
SMILESCCC(C)[C@H](N)CNCCN1CCOCC1
InChIInChI=1S/C12H27N3O/c1-3-11(2)12(13)10-14-4-5-15-6-8-16-9-7-15/h11-12,14H,3-10,13H2,1-2H3/t11?,12-/m1/s1
InChIKeyQSCMZSGZNZXHLM-PIJUOVFKSA-N
MW229.37 g/mol
LogP0.28
Rot. Bonds7

About (2S)-3-methyl-1-N-(2-morpholin-4-ylethyl)pentane-1,2-diamine

(2S)-3-methyl-1-N-(2-morpholin-4-ylethyl)pentane-1,2-diamine (PubChem CID 68721298) has the molecular formula C12H27N3O and a molecular weight of 229.37 g/mol. Its IUPAC name is (2S)-3-methyl-1-N-(2-morpholin-4-ylethyl)pentane-1,2-diamine.

Molecular Properties

Compound Name(2S)-3-methyl-1-N-(2-morpholin-4-ylethyl)pentane-1,2-diamine
PubChem CID68721298
Molecular FormulaC12H27N3O
Molecular Weight229.37 g/mol
Exact Mass229.22
IUPAC Name(2S)-3-methyl-1-N-(2-morpholin-4-ylethyl)pentane-1,2-diamine
SMILESCCC(C)[C@H](N)CNCCN1CCOCC1
InChIInChI=1S/C12H27N3O/c1-3-11(2)12(13)10-14-4-5-15-6-8-16-9-7-15/h11-12,14H,3-10,13H2,1-2H3/t11?,12-/m1/s1
InChIKeyQSCMZSGZNZXHLM-PIJUOVFKSA-N
XLogP0.28
TPSA50.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.37
LogP ≤ 50.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-1-N-(2-morpholin-4-ylethyl)pentane-1,2-diamine?
The IUPAC name of (2S)-3-methyl-1-N-(2-morpholin-4-ylethyl)pentane-1,2-diamine (CID 68721298) is (2S)-3-methyl-1-N-(2-morpholin-4-ylethyl)pentane-1,2-diamine.
What is the SMILES notation for (2S)-3-methyl-1-N-(2-morpholin-4-ylethyl)pentane-1,2-diamine?
The canonical SMILES for (2S)-3-methyl-1-N-(2-morpholin-4-ylethyl)pentane-1,2-diamine is CCC(C)[C@H](N)CNCCN1CCOCC1.
What is the InChIKey of (2S)-3-methyl-1-N-(2-morpholin-4-ylethyl)pentane-1,2-diamine?
The InChIKey is QSCMZSGZNZXHLM-PIJUOVFKSA-N. The full InChI is InChI=1S/C12H27N3O/c1-3-11(2)12(13)10-14-4-5-15-6-8-16-9-7-15/h11-12,14H,3-10,13H2,1-2H3/t11?,12-/m1/s1.
What are the key properties of (2S)-3-methyl-1-N-(2-morpholin-4-ylethyl)pentane-1,2-diamine?
(2S)-3-methyl-1-N-(2-morpholin-4-ylethyl)pentane-1,2-diamine has a molecular weight of 229.37 g/mol, XLogP of 0.28, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-1-N-(2-morpholin-4-ylethyl)pentane-1,2-diamine is sourced from PubChem (CID 68721298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).