N',N'-diethyl-N-[(2S,3S)-2-methyloxolan-3-yl]propane-1,3-diamine

C12H26N2O — CID 97358031

IUPACN',N'-diethyl-N-[(2S,3S)-2-methyloxolan-3-yl]propane-1,3-diamine
SMILESCCN(CC)CCCN[C@H]1CCO[C@H]1C
InChIInChI=1S/C12H26N2O/c1-4-14(5-2)9-6-8-13-12-7-10-15-11(12)3/h11-13H,4-10H2,1-3H3/t11-,12-/m0/s1
InChIKeySXUCXWPDDGONGB-RYUDHWBXSA-N
MW214.35 g/mol
LogP1.49
Rot. Bonds7

About N',N'-diethyl-N-[(2S,3S)-2-methyloxolan-3-yl]propane-1,3-diamine

N',N'-diethyl-N-[(2S,3S)-2-methyloxolan-3-yl]propane-1,3-diamine (PubChem CID 97358031) has the molecular formula C12H26N2O and a molecular weight of 214.35 g/mol. Its IUPAC name is N',N'-diethyl-N-[(2S,3S)-2-methyloxolan-3-yl]propane-1,3-diamine.

Molecular Properties

Compound NameN',N'-diethyl-N-[(2S,3S)-2-methyloxolan-3-yl]propane-1,3-diamine
PubChem CID97358031
Molecular FormulaC12H26N2O
Molecular Weight214.35 g/mol
Exact Mass214.20
IUPAC NameN',N'-diethyl-N-[(2S,3S)-2-methyloxolan-3-yl]propane-1,3-diamine
SMILESCCN(CC)CCCN[C@H]1CCO[C@H]1C
InChIInChI=1S/C12H26N2O/c1-4-14(5-2)9-6-8-13-12-7-10-15-11(12)3/h11-13H,4-10H2,1-3H3/t11-,12-/m0/s1
InChIKeySXUCXWPDDGONGB-RYUDHWBXSA-N
XLogP1.49
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.35
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S,3R)-2-methyl-N-pentyloxolan-3-amine
CID 97358110
N',N'-dimethyl-N-(2-methyloxolan-3-yl)ethane-1,2-diamine
CID 82722831
2-[[(2S,3S)-2-methyloxolan-3-yl]amino]ethanol
CID 99633545
2-methyl-N-propyloxolan-3-amine;hydrochloride
CID 146154013
2-methyl-N-(3-propoxypropyl)oxolan-3-amine
CID 82940328
(2S,3R)-N-(3-methoxypropyl)-2-methyloxolan-3-amine
CID 97358081
N-cyclopropyl-N',N'-diethylpropane-1,3-diamine
CID 60866749
N',N'-diethyl-N-(2-methylthiolan-3-yl)propane-1,3-diamine
CID 102672813
4-[3-(diethylamino)propylamino]oxolan-3-ol
CID 60896657
N-(3,3-dimethylbutyl)-2-methyloxolan-3-amine
CID 115336509
(2R,3R)-N-(3-cyclohexyloxypropyl)-2-methyloxolan-3-amine
CID 124568299
N-(3-cyclohexyloxypropyl)-2-methyloxolan-3-amine
CID 113289548

Frequently Asked Questions

What is the IUPAC name of N',N'-diethyl-N-[(2S,3S)-2-methyloxolan-3-yl]propane-1,3-diamine?
The IUPAC name of N',N'-diethyl-N-[(2S,3S)-2-methyloxolan-3-yl]propane-1,3-diamine (CID 97358031) is N',N'-diethyl-N-[(2S,3S)-2-methyloxolan-3-yl]propane-1,3-diamine.
What is the SMILES notation for N',N'-diethyl-N-[(2S,3S)-2-methyloxolan-3-yl]propane-1,3-diamine?
The canonical SMILES for N',N'-diethyl-N-[(2S,3S)-2-methyloxolan-3-yl]propane-1,3-diamine is CCN(CC)CCCN[C@H]1CCO[C@H]1C.
What is the InChIKey of N',N'-diethyl-N-[(2S,3S)-2-methyloxolan-3-yl]propane-1,3-diamine?
The InChIKey is SXUCXWPDDGONGB-RYUDHWBXSA-N. The full InChI is InChI=1S/C12H26N2O/c1-4-14(5-2)9-6-8-13-12-7-10-15-11(12)3/h11-13H,4-10H2,1-3H3/t11-,12-/m0/s1.
What are the key properties of N',N'-diethyl-N-[(2S,3S)-2-methyloxolan-3-yl]propane-1,3-diamine?
N',N'-diethyl-N-[(2S,3S)-2-methyloxolan-3-yl]propane-1,3-diamine has a molecular weight of 214.35 g/mol, XLogP of 1.49, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N',N'-diethyl-N-[(2S,3S)-2-methyloxolan-3-yl]propane-1,3-diamine is sourced from PubChem (CID 97358031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).