(2S)-2-[(2-amino-1-hydroxyethyl)amino]-4-ethenyl-6,6-dimethyloct-7-en-1-ol

C14H28N2O2 — CID 126589686

IUPAC(2S)-2-[(2-amino-1-hydroxyethyl)amino]-4-ethenyl-6,6-dimethyloct-7-en-1-ol
SMILESC=CC(C[C@@H](CO)NC(O)CN)CC(C)(C)C=C
InChIInChI=1S/C14H28N2O2/c1-5-11(8-14(3,4)6-2)7-12(10-17)16-13(18)9-15/h5-6,11-13,16-18H,1-2,7-10,15H2,3-4H3/t11?,12-,13?/m0/s1
InChIKeyBMGGMISKAHVTDX-CPCZMJQVSA-N
MW256.39 g/mol
LogP1.01
Rot. Bonds10

About (2S)-2-[(2-amino-1-hydroxyethyl)amino]-4-ethenyl-6,6-dimethyloct-7-en-1-ol

(2S)-2-[(2-amino-1-hydroxyethyl)amino]-4-ethenyl-6,6-dimethyloct-7-en-1-ol (PubChem CID 126589686) has the molecular formula C14H28N2O2 and a molecular weight of 256.39 g/mol. Its IUPAC name is (2S)-2-[(2-amino-1-hydroxyethyl)amino]-4-ethenyl-6,6-dimethyloct-7-en-1-ol.

Molecular Properties

Compound Name(2S)-2-[(2-amino-1-hydroxyethyl)amino]-4-ethenyl-6,6-dimethyloct-7-en-1-ol
PubChem CID126589686
Molecular FormulaC14H28N2O2
Molecular Weight256.39 g/mol
Exact Mass256.22
IUPAC Name(2S)-2-[(2-amino-1-hydroxyethyl)amino]-4-ethenyl-6,6-dimethyloct-7-en-1-ol
SMILESC=CC(C[C@@H](CO)NC(O)CN)CC(C)(C)C=C
InChIInChI=1S/C14H28N2O2/c1-5-11(8-14(3,4)6-2)7-12(10-17)16-13(18)9-15/h5-6,11-13,16-18H,1-2,7-10,15H2,3-4H3/t11?,12-,13?/m0/s1
InChIKeyBMGGMISKAHVTDX-CPCZMJQVSA-N
XLogP1.01
TPSA78.51 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.39
LogP ≤ 51.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-amino-1-hydroxyethyl)amino]-4-ethenyl-6,6-dimethyloct-7-en-1-ol?
The IUPAC name of (2S)-2-[(2-amino-1-hydroxyethyl)amino]-4-ethenyl-6,6-dimethyloct-7-en-1-ol (CID 126589686) is (2S)-2-[(2-amino-1-hydroxyethyl)amino]-4-ethenyl-6,6-dimethyloct-7-en-1-ol.
What is the SMILES notation for (2S)-2-[(2-amino-1-hydroxyethyl)amino]-4-ethenyl-6,6-dimethyloct-7-en-1-ol?
The canonical SMILES for (2S)-2-[(2-amino-1-hydroxyethyl)amino]-4-ethenyl-6,6-dimethyloct-7-en-1-ol is C=CC(C[C@@H](CO)NC(O)CN)CC(C)(C)C=C.
What is the InChIKey of (2S)-2-[(2-amino-1-hydroxyethyl)amino]-4-ethenyl-6,6-dimethyloct-7-en-1-ol?
The InChIKey is BMGGMISKAHVTDX-CPCZMJQVSA-N. The full InChI is InChI=1S/C14H28N2O2/c1-5-11(8-14(3,4)6-2)7-12(10-17)16-13(18)9-15/h5-6,11-13,16-18H,1-2,7-10,15H2,3-4H3/t11?,12-,13?/m0/s1.
What are the key properties of (2S)-2-[(2-amino-1-hydroxyethyl)amino]-4-ethenyl-6,6-dimethyloct-7-en-1-ol?
(2S)-2-[(2-amino-1-hydroxyethyl)amino]-4-ethenyl-6,6-dimethyloct-7-en-1-ol has a molecular weight of 256.39 g/mol, XLogP of 1.01, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-amino-1-hydroxyethyl)amino]-4-ethenyl-6,6-dimethyloct-7-en-1-ol is sourced from PubChem (CID 126589686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).