N,N'-bis[(2S)-1-(1,2,2-trideuterioethenoxy)butan-2-yl]ethane-1,2-diamine

C14H28N2O2 — CID 146165647

IUPACN,N'-bis[(2S)-1-(1,2,2-trideuterioethenoxy)butan-2-yl]ethane-1,2-diamine
SMILES[2H]C([2H])=C([2H])OC[C@H](CC)NCCN[C@@H](CC)COC([2H])=C([2H])[2H]
InChIInChI=1S/C14H28N2O2/c1-5-13(11-17-7-3)15-9-10-16-14(6-2)12-18-8-4/h7-8,13-16H,3-6,9-12H2,1-2H3/t13-,14-/m0/s1/i3D2,4D2,7D,8D
InChIKeyPMOKSEKDNHVWLB-VXGYKMEBSA-N
MW262.43 g/mol
LogP2.04
Rot. Bonds13

About N,N'-bis[(2S)-1-(1,2,2-trideuterioethenoxy)butan-2-yl]ethane-1,2-diamine

N,N'-bis[(2S)-1-(1,2,2-trideuterioethenoxy)butan-2-yl]ethane-1,2-diamine (PubChem CID 146165647) has the molecular formula C14H28N2O2 and a molecular weight of 262.43 g/mol. Its IUPAC name is N,N'-bis[(2S)-1-(1,2,2-trideuterioethenoxy)butan-2-yl]ethane-1,2-diamine.

Molecular Properties

Compound NameN,N'-bis[(2S)-1-(1,2,2-trideuterioethenoxy)butan-2-yl]ethane-1,2-diamine
PubChem CID146165647
Molecular FormulaC14H28N2O2
Molecular Weight262.43 g/mol
Exact Mass262.25
IUPAC NameN,N'-bis[(2S)-1-(1,2,2-trideuterioethenoxy)butan-2-yl]ethane-1,2-diamine
SMILES[2H]C([2H])=C([2H])OC[C@H](CC)NCCN[C@@H](CC)COC([2H])=C([2H])[2H]
InChIInChI=1S/C14H28N2O2/c1-5-13(11-17-7-3)15-9-10-16-14(6-2)12-18-8-4/h7-8,13-16H,3-6,9-12H2,1-2H3/t13-,14-/m0/s1/i3D2,4D2,7D,8D
InChIKeyPMOKSEKDNHVWLB-VXGYKMEBSA-N
XLogP2.04
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.43
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,N'-bis[(2S)-1-(1,2,2-trideuterioethenoxy)butan-2-yl]ethane-1,2-diamine?
The IUPAC name of N,N'-bis[(2S)-1-(1,2,2-trideuterioethenoxy)butan-2-yl]ethane-1,2-diamine (CID 146165647) is N,N'-bis[(2S)-1-(1,2,2-trideuterioethenoxy)butan-2-yl]ethane-1,2-diamine.
What is the SMILES notation for N,N'-bis[(2S)-1-(1,2,2-trideuterioethenoxy)butan-2-yl]ethane-1,2-diamine?
The canonical SMILES for N,N'-bis[(2S)-1-(1,2,2-trideuterioethenoxy)butan-2-yl]ethane-1,2-diamine is [2H]C([2H])=C([2H])OC[C@H](CC)NCCN[C@@H](CC)COC([2H])=C([2H])[2H].
What is the InChIKey of N,N'-bis[(2S)-1-(1,2,2-trideuterioethenoxy)butan-2-yl]ethane-1,2-diamine?
The InChIKey is PMOKSEKDNHVWLB-VXGYKMEBSA-N. The full InChI is InChI=1S/C14H28N2O2/c1-5-13(11-17-7-3)15-9-10-16-14(6-2)12-18-8-4/h7-8,13-16H,3-6,9-12H2,1-2H3/t13-,14-/m0/s1/i3D2,4D2,7D,8D.
What are the key properties of N,N'-bis[(2S)-1-(1,2,2-trideuterioethenoxy)butan-2-yl]ethane-1,2-diamine?
N,N'-bis[(2S)-1-(1,2,2-trideuterioethenoxy)butan-2-yl]ethane-1,2-diamine has a molecular weight of 262.43 g/mol, XLogP of 2.04, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis[(2S)-1-(1,2,2-trideuterioethenoxy)butan-2-yl]ethane-1,2-diamine is sourced from PubChem (CID 146165647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).