(3R)-4-hexoxy-1-N,1-N',3-trimethylbutane-1,1-diamine

C13H30N2O — CID 118465726

IUPAC(3R)-4-hexoxy-1-N,1-N',3-trimethylbutane-1,1-diamine
SMILESCCCCCCOC[C@H](C)CC(NC)NC
InChIInChI=1S/C13H30N2O/c1-5-6-7-8-9-16-11-12(2)10-13(14-3)15-4/h12-15H,5-11H2,1-4H3/t12-/m1/s1
InChIKeyGBLNRNXIHYLQHL-GFCCVEGCSA-N
MW230.40 g/mol
LogP2.37
Rot. Bonds11

About (3R)-4-hexoxy-1-N,1-N',3-trimethylbutane-1,1-diamine

(3R)-4-hexoxy-1-N,1-N',3-trimethylbutane-1,1-diamine (PubChem CID 118465726) has the molecular formula C13H30N2O and a molecular weight of 230.40 g/mol. Its IUPAC name is (3R)-4-hexoxy-1-N,1-N',3-trimethylbutane-1,1-diamine.

Molecular Properties

Compound Name(3R)-4-hexoxy-1-N,1-N',3-trimethylbutane-1,1-diamine
PubChem CID118465726
Molecular FormulaC13H30N2O
Molecular Weight230.40 g/mol
Exact Mass230.24
IUPAC Name(3R)-4-hexoxy-1-N,1-N',3-trimethylbutane-1,1-diamine
SMILESCCCCCCOC[C@H](C)CC(NC)NC
InChIInChI=1S/C13H30N2O/c1-5-6-7-8-9-16-11-12(2)10-13(14-3)15-4/h12-15H,5-11H2,1-4H3/t12-/m1/s1
InChIKeyGBLNRNXIHYLQHL-GFCCVEGCSA-N
XLogP2.37
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.40
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

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CID 22002962
2-methyl-3-undecoxypropan-1-ol
CID 138675065
(2S)-1-octoxypropan-2-ol
CID 55250295
1-tridecoxypropan-2-ol
CID 19798268
1-(2-methylpropoxy)tridecane
CID 91526471
1-(2-methylpropoxy)undecane
CID 58527571
ethoxyethane;1-(2-methylbutoxy)tetracosane
CID 166757399
1-butoxypropan-2-ol;1-hexoxypropan-2-ol
CID 158093750
2-methyl-3-pentoxypropan-1-ol
CID 56616960
1-hexoxy-3-methoxy-N-methylpropan-2-amine
CID 107506726
4-chloro-5-(2-heptoxyethoxy)-N-methylpentan-2-amine
CID 145201908
(3S)-4-hexoxy-3-methylbutanal
CID 59869392

Frequently Asked Questions

What is the IUPAC name of (3R)-4-hexoxy-1-N,1-N',3-trimethylbutane-1,1-diamine?
The IUPAC name of (3R)-4-hexoxy-1-N,1-N',3-trimethylbutane-1,1-diamine (CID 118465726) is (3R)-4-hexoxy-1-N,1-N',3-trimethylbutane-1,1-diamine.
What is the SMILES notation for (3R)-4-hexoxy-1-N,1-N',3-trimethylbutane-1,1-diamine?
The canonical SMILES for (3R)-4-hexoxy-1-N,1-N',3-trimethylbutane-1,1-diamine is CCCCCCOC[C@H](C)CC(NC)NC.
What is the InChIKey of (3R)-4-hexoxy-1-N,1-N',3-trimethylbutane-1,1-diamine?
The InChIKey is GBLNRNXIHYLQHL-GFCCVEGCSA-N. The full InChI is InChI=1S/C13H30N2O/c1-5-6-7-8-9-16-11-12(2)10-13(14-3)15-4/h12-15H,5-11H2,1-4H3/t12-/m1/s1.
What are the key properties of (3R)-4-hexoxy-1-N,1-N',3-trimethylbutane-1,1-diamine?
(3R)-4-hexoxy-1-N,1-N',3-trimethylbutane-1,1-diamine has a molecular weight of 230.40 g/mol, XLogP of 2.37, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-hexoxy-1-N,1-N',3-trimethylbutane-1,1-diamine is sourced from PubChem (CID 118465726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).