3-(3-amino-3-methylbut-1-enyl)-8-methyl-5-propan-2-ylazulene-1-carbonitrile

C20H24N2 — CID 57276396

IUPAC3-(3-amino-3-methylbut-1-enyl)-8-methyl-5-propan-2-ylazulene-1-carbonitrile
SMILESCc1ccc(C(C)C)cc2c(C=CC(C)(C)N)cc(C#N)c1-2
InChIInChI=1S/C20H24N2/c1-13(2)15-7-6-14(3)19-17(12-21)10-16(18(19)11-15)8-9-20(4,5)22/h6-11,13H,22H2,1-5H3
InChIKeyFMOCMEFOTHCRRB-UHFFFAOYSA-N
MW292.43 g/mol
LogP4.85
Rot. Bonds3

About 3-(3-amino-3-methylbut-1-enyl)-8-methyl-5-propan-2-ylazulene-1-carbonitrile

3-(3-amino-3-methylbut-1-enyl)-8-methyl-5-propan-2-ylazulene-1-carbonitrile (PubChem CID 57276396) has the molecular formula C20H24N2 and a molecular weight of 292.43 g/mol. Its IUPAC name is 3-(3-amino-3-methylbut-1-enyl)-8-methyl-5-propan-2-ylazulene-1-carbonitrile.

Molecular Properties

Compound Name3-(3-amino-3-methylbut-1-enyl)-8-methyl-5-propan-2-ylazulene-1-carbonitrile
PubChem CID57276396
Molecular FormulaC20H24N2
Molecular Weight292.43 g/mol
Exact Mass292.19
IUPAC Name3-(3-amino-3-methylbut-1-enyl)-8-methyl-5-propan-2-ylazulene-1-carbonitrile
SMILESCc1ccc(C(C)C)cc2c(C=CC(C)(C)N)cc(C#N)c1-2
InChIInChI=1S/C20H24N2/c1-13(2)15-7-6-14(3)19-17(12-21)10-16(18(19)11-15)8-9-20(4,5)22/h6-11,13H,22H2,1-5H3
InChIKeyFMOCMEFOTHCRRB-UHFFFAOYSA-N
XLogP4.85
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.43
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(3-amino-3-methylbut-1-enyl)-8-methyl-5-propan-2-ylazulene-1-carbonitrile?
The IUPAC name of 3-(3-amino-3-methylbut-1-enyl)-8-methyl-5-propan-2-ylazulene-1-carbonitrile (CID 57276396) is 3-(3-amino-3-methylbut-1-enyl)-8-methyl-5-propan-2-ylazulene-1-carbonitrile.
What is the SMILES notation for 3-(3-amino-3-methylbut-1-enyl)-8-methyl-5-propan-2-ylazulene-1-carbonitrile?
The canonical SMILES for 3-(3-amino-3-methylbut-1-enyl)-8-methyl-5-propan-2-ylazulene-1-carbonitrile is Cc1ccc(C(C)C)cc2c(C=CC(C)(C)N)cc(C#N)c1-2.
What is the InChIKey of 3-(3-amino-3-methylbut-1-enyl)-8-methyl-5-propan-2-ylazulene-1-carbonitrile?
The InChIKey is FMOCMEFOTHCRRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2/c1-13(2)15-7-6-14(3)19-17(12-21)10-16(18(19)11-15)8-9-20(4,5)22/h6-11,13H,22H2,1-5H3.
What are the key properties of 3-(3-amino-3-methylbut-1-enyl)-8-methyl-5-propan-2-ylazulene-1-carbonitrile?
3-(3-amino-3-methylbut-1-enyl)-8-methyl-5-propan-2-ylazulene-1-carbonitrile has a molecular weight of 292.43 g/mol, XLogP of 4.85, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-amino-3-methylbut-1-enyl)-8-methyl-5-propan-2-ylazulene-1-carbonitrile is sourced from PubChem (CID 57276396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).