(2S)-1-N-methyl-3-(oxan-4-yl)propane-1,2-diamine

C9H20N2O — CID 70271940

IUPAC(2S)-1-N-methyl-3-(oxan-4-yl)propane-1,2-diamine
SMILESCNC[C@@H](N)CC1CCOCC1
InChIInChI=1S/C9H20N2O/c1-11-7-9(10)6-8-2-4-12-5-3-8/h8-9,11H,2-7,10H2,1H3/t9-/m0/s1
InChIKeyHTZNCCLIPBASAH-VIFPVBQESA-N
MW172.27 g/mol
LogP0.35
Rot. Bonds4

About (2S)-1-N-methyl-3-(oxan-4-yl)propane-1,2-diamine

(2S)-1-N-methyl-3-(oxan-4-yl)propane-1,2-diamine (PubChem CID 70271940) has the molecular formula C9H20N2O and a molecular weight of 172.27 g/mol. Its IUPAC name is (2S)-1-N-methyl-3-(oxan-4-yl)propane-1,2-diamine.

Molecular Properties

Compound Name(2S)-1-N-methyl-3-(oxan-4-yl)propane-1,2-diamine
PubChem CID70271940
Molecular FormulaC9H20N2O
Molecular Weight172.27 g/mol
Exact Mass172.16
IUPAC Name(2S)-1-N-methyl-3-(oxan-4-yl)propane-1,2-diamine
SMILESCNC[C@@H](N)CC1CCOCC1
InChIInChI=1S/C9H20N2O/c1-11-7-9(10)6-8-2-4-12-5-3-8/h8-9,11H,2-7,10H2,1H3/t9-/m0/s1
InChIKeyHTZNCCLIPBASAH-VIFPVBQESA-N
XLogP0.35
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.27
LogP ≤ 50.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-N-methyl-3-(oxan-4-yl)propane-1,2-diamine?
The IUPAC name of (2S)-1-N-methyl-3-(oxan-4-yl)propane-1,2-diamine (CID 70271940) is (2S)-1-N-methyl-3-(oxan-4-yl)propane-1,2-diamine.
What is the SMILES notation for (2S)-1-N-methyl-3-(oxan-4-yl)propane-1,2-diamine?
The canonical SMILES for (2S)-1-N-methyl-3-(oxan-4-yl)propane-1,2-diamine is CNC[C@@H](N)CC1CCOCC1.
What is the InChIKey of (2S)-1-N-methyl-3-(oxan-4-yl)propane-1,2-diamine?
The InChIKey is HTZNCCLIPBASAH-VIFPVBQESA-N. The full InChI is InChI=1S/C9H20N2O/c1-11-7-9(10)6-8-2-4-12-5-3-8/h8-9,11H,2-7,10H2,1H3/t9-/m0/s1.
What are the key properties of (2S)-1-N-methyl-3-(oxan-4-yl)propane-1,2-diamine?
(2S)-1-N-methyl-3-(oxan-4-yl)propane-1,2-diamine has a molecular weight of 172.27 g/mol, XLogP of 0.35, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-N-methyl-3-(oxan-4-yl)propane-1,2-diamine is sourced from PubChem (CID 70271940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).