4-(aminomethyl)-3-methyl-5-methylidene-3-(5-phenyl-2-pyridinyl)oct-6-en-4-ol

C22H28N2O — CID 123495060

IUPAC4-(aminomethyl)-3-methyl-5-methylidene-3-(5-phenyl-2-pyridinyl)oct-6-en-4-ol
SMILESC=C(C=CC)C(O)(CN)C(C)(CC)c1ccc(-c2ccccc2)cn1
InChIInChI=1S/C22H28N2O/c1-5-10-17(3)22(25,16-23)21(4,6-2)20-14-13-19(15-24-20)18-11-8-7-9-12-18/h5,7-15,25H,3,6,16,23H2,1-2,4H3
InChIKeyIZSZJOFQFVRHMF-UHFFFAOYSA-N
MW336.48 g/mol
LogP4.24
Rot. Bonds7

About 4-(aminomethyl)-3-methyl-5-methylidene-3-(5-phenyl-2-pyridinyl)oct-6-en-4-ol

4-(aminomethyl)-3-methyl-5-methylidene-3-(5-phenyl-2-pyridinyl)oct-6-en-4-ol (PubChem CID 123495060) has the molecular formula C22H28N2O and a molecular weight of 336.48 g/mol. Its IUPAC name is 4-(aminomethyl)-3-methyl-5-methylidene-3-(5-phenyl-2-pyridinyl)oct-6-en-4-ol.

Molecular Properties

Compound Name4-(aminomethyl)-3-methyl-5-methylidene-3-(5-phenyl-2-pyridinyl)oct-6-en-4-ol
PubChem CID123495060
Molecular FormulaC22H28N2O
Molecular Weight336.48 g/mol
Exact Mass336.22
IUPAC Name4-(aminomethyl)-3-methyl-5-methylidene-3-(5-phenyl-2-pyridinyl)oct-6-en-4-ol
SMILESC=C(C=CC)C(O)(CN)C(C)(CC)c1ccc(-c2ccccc2)cn1
InChIInChI=1S/C22H28N2O/c1-5-10-17(3)22(25,16-23)21(4,6-2)20-14-13-19(15-24-20)18-11-8-7-9-12-18/h5,7-15,25H,3,6,16,23H2,1-2,4H3
InChIKeyIZSZJOFQFVRHMF-UHFFFAOYSA-N
XLogP4.24
TPSA59.14 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.48
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-3-methyl-5-methylidene-3-(5-phenyl-2-pyridinyl)oct-6-en-4-ol?
The IUPAC name of 4-(aminomethyl)-3-methyl-5-methylidene-3-(5-phenyl-2-pyridinyl)oct-6-en-4-ol (CID 123495060) is 4-(aminomethyl)-3-methyl-5-methylidene-3-(5-phenyl-2-pyridinyl)oct-6-en-4-ol.
What is the SMILES notation for 4-(aminomethyl)-3-methyl-5-methylidene-3-(5-phenyl-2-pyridinyl)oct-6-en-4-ol?
The canonical SMILES for 4-(aminomethyl)-3-methyl-5-methylidene-3-(5-phenyl-2-pyridinyl)oct-6-en-4-ol is C=C(C=CC)C(O)(CN)C(C)(CC)c1ccc(-c2ccccc2)cn1.
What is the InChIKey of 4-(aminomethyl)-3-methyl-5-methylidene-3-(5-phenyl-2-pyridinyl)oct-6-en-4-ol?
The InChIKey is IZSZJOFQFVRHMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O/c1-5-10-17(3)22(25,16-23)21(4,6-2)20-14-13-19(15-24-20)18-11-8-7-9-12-18/h5,7-15,25H,3,6,16,23H2,1-2,4H3.
What are the key properties of 4-(aminomethyl)-3-methyl-5-methylidene-3-(5-phenyl-2-pyridinyl)oct-6-en-4-ol?
4-(aminomethyl)-3-methyl-5-methylidene-3-(5-phenyl-2-pyridinyl)oct-6-en-4-ol has a molecular weight of 336.48 g/mol, XLogP of 4.24, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-3-methyl-5-methylidene-3-(5-phenyl-2-pyridinyl)oct-6-en-4-ol is sourced from PubChem (CID 123495060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).