(E)-3-amino-2-[[(1R)-1-cyclohexa-1,5-dien-1-ylethyl]amino]hex-3-en-2-ol

C14H24N2O — CID 166873786

IUPAC(E)-3-amino-2-[[(1R)-1-cyclohexa-1,5-dien-1-ylethyl]amino]hex-3-en-2-ol
SMILESCC/C=C(/N)C(C)(O)N[C@H](C)C1=CCCC=C1
InChIInChI=1S/C14H24N2O/c1-4-8-13(15)14(3,17)16-11(2)12-9-6-5-7-10-12/h6,8-11,16-17H,4-5,7,15H2,1-3H3/b13-8+/t11-,14?/m1/s1
InChIKeySEJOSYATVSRJMW-IQMBQMPESA-N
MW236.36 g/mol
LogP2.20
Rot. Bonds5

About (E)-3-amino-2-[[(1R)-1-cyclohexa-1,5-dien-1-ylethyl]amino]hex-3-en-2-ol

(E)-3-amino-2-[[(1R)-1-cyclohexa-1,5-dien-1-ylethyl]amino]hex-3-en-2-ol (PubChem CID 166873786) has the molecular formula C14H24N2O and a molecular weight of 236.36 g/mol. Its IUPAC name is (E)-3-amino-2-[[(1R)-1-cyclohexa-1,5-dien-1-ylethyl]amino]hex-3-en-2-ol.

Molecular Properties

Compound Name(E)-3-amino-2-[[(1R)-1-cyclohexa-1,5-dien-1-ylethyl]amino]hex-3-en-2-ol
PubChem CID166873786
Molecular FormulaC14H24N2O
Molecular Weight236.36 g/mol
Exact Mass236.19
IUPAC Name(E)-3-amino-2-[[(1R)-1-cyclohexa-1,5-dien-1-ylethyl]amino]hex-3-en-2-ol
SMILESCC/C=C(/N)C(C)(O)N[C@H](C)C1=CCCC=C1
InChIInChI=1S/C14H24N2O/c1-4-8-13(15)14(3,17)16-11(2)12-9-6-5-7-10-12/h6,8-11,16-17H,4-5,7,15H2,1-3H3/b13-8+/t11-,14?/m1/s1
InChIKeySEJOSYATVSRJMW-IQMBQMPESA-N
XLogP2.20
TPSA58.28 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.36
LogP ≤ 52.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-amino-2-[[(1R)-1-cyclohexa-1,5-dien-1-ylethyl]amino]hex-3-en-2-ol?
The IUPAC name of (E)-3-amino-2-[[(1R)-1-cyclohexa-1,5-dien-1-ylethyl]amino]hex-3-en-2-ol (CID 166873786) is (E)-3-amino-2-[[(1R)-1-cyclohexa-1,5-dien-1-ylethyl]amino]hex-3-en-2-ol.
What is the SMILES notation for (E)-3-amino-2-[[(1R)-1-cyclohexa-1,5-dien-1-ylethyl]amino]hex-3-en-2-ol?
The canonical SMILES for (E)-3-amino-2-[[(1R)-1-cyclohexa-1,5-dien-1-ylethyl]amino]hex-3-en-2-ol is CC/C=C(/N)C(C)(O)N[C@H](C)C1=CCCC=C1.
What is the InChIKey of (E)-3-amino-2-[[(1R)-1-cyclohexa-1,5-dien-1-ylethyl]amino]hex-3-en-2-ol?
The InChIKey is SEJOSYATVSRJMW-IQMBQMPESA-N. The full InChI is InChI=1S/C14H24N2O/c1-4-8-13(15)14(3,17)16-11(2)12-9-6-5-7-10-12/h6,8-11,16-17H,4-5,7,15H2,1-3H3/b13-8+/t11-,14?/m1/s1.
What are the key properties of (E)-3-amino-2-[[(1R)-1-cyclohexa-1,5-dien-1-ylethyl]amino]hex-3-en-2-ol?
(E)-3-amino-2-[[(1R)-1-cyclohexa-1,5-dien-1-ylethyl]amino]hex-3-en-2-ol has a molecular weight of 236.36 g/mol, XLogP of 2.20, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-amino-2-[[(1R)-1-cyclohexa-1,5-dien-1-ylethyl]amino]hex-3-en-2-ol is sourced from PubChem (CID 166873786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).