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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Related Compounds

3-formyl-8-methyl-5-propan-2-ylazulene-1-carbonitrile
CID 15315859
ethane;2-methyl-5-propan-2-ylbenzonitrile
CID 177048895
3-[(E)-2-[4-[(E)-2-(3,8-dimethyl-5-propan-2-ylazulen-1-yl)ethenyl]phenyl]ethenyl]-1,4-dimethyl-7-propan-2-ylazulene
CID 132556497
2-tert-butyl-6-propan-2-ylquinoline-4-carbonitrile
CID 82448381
5-amino-2-(2-methyl-5-propan-2-ylphenoxy)benzonitrile
CID 63458751
N-tert-butyl-1-[4-methyl-3-[(E)-2-(8-methyl-5-propan-2-yl-3-sulfoazulen-1-yl)ethenyl]-7-propan-2-ylazulen-1-yl]methanimine oxide
CID 88955516
N-tert-butyl-1-[3-[(E)-2-[3-[(E)-3-ethoxy-3-oxoprop-1-enyl]-8-methyl-5-propan-2-ylazulen-1-yl]ethenyl]-4-methyl-7-propan-2-ylazulen-1-yl]methanimine oxide
CID 88955515
2-ethenyl-1-methyl-4-propan-2-ylbenzene;methane
CID 142106307
2-chloro-4-propan-2-ylbenzonitrile
CID 59856292
2-fluoro-4-propan-2-ylbenzonitrile
CID 59836617
4-[(3,8-dimethyl-5-propan-2-ylazulen-1-yl)methyl]benzonitrile
CID 102111796
2-amino-2-methyl-4-(2-methyl-5-propan-2-ylphenoxy)pentanenitrile
CID 64725441

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).