4,5-dimethyl-2-oct-1-ynylaniline

C16H23N — CID 86095171

IUPAC4,5-dimethyl-2-oct-1-ynylaniline
SMILESCCCCCCC#Cc1cc(C)c(C)cc1N
InChIInChI=1S/C16H23N/c1-4-5-6-7-8-9-10-15-11-13(2)14(3)12-16(15)17/h11-12H,4-8,17H2,1-3H3
InChIKeyJDFJUVBFIFHYJA-UHFFFAOYSA-N
MW229.37 g/mol
LogP4.21
Rot. Bonds4

About 4,5-dimethyl-2-oct-1-ynylaniline

4,5-dimethyl-2-oct-1-ynylaniline (PubChem CID 86095171) has the molecular formula C16H23N and a molecular weight of 229.37 g/mol. Its IUPAC name is 4,5-dimethyl-2-oct-1-ynylaniline.

Molecular Properties

Compound Name4,5-dimethyl-2-oct-1-ynylaniline
PubChem CID86095171
Molecular FormulaC16H23N
Molecular Weight229.37 g/mol
Exact Mass229.18
IUPAC Name4,5-dimethyl-2-oct-1-ynylaniline
SMILESCCCCCCC#Cc1cc(C)c(C)cc1N
InChIInChI=1S/C16H23N/c1-4-5-6-7-8-9-10-15-11-13(2)14(3)12-16(15)17/h11-12H,4-8,17H2,1-3H3
InChIKeyJDFJUVBFIFHYJA-UHFFFAOYSA-N
XLogP4.21
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.37
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1,2,4-trimethyl-5-oct-1-ynylbenzene
CID 146003804
4-amino-3-dec-1-ynylbenzonitrile
CID 66988799
2,4-dimethyl-1-non-1-ynylbenzene
CID 146003256
1,4-bis(hexadec-1-ynyl)-2-methylnaphthalene
CID 169050282
1,2-bis(oct-1-ynyl)benzene
CID 11087701
4-hept-1-ynyl-1,2-dimethylbenzene
CID 146003285
2,4-dichloro-6-dec-1-ynylaniline
CID 102575189
4,5-bis(hept-1-ynyl)benzene-1,2-dicarbonitrile
CID 10591528
1-hept-1-ynyl-2,3-dimethylbenzene
CID 146003227
1-fluoro-2-methyl-4-non-1-ynylbenzene
CID 146003504
2-chloro-4-dodec-1-ynyl-1-methylbenzene
CID 146002939
N,N,4-trimethyl-2-oct-1-ynylaniline
CID 11564991

Frequently Asked Questions

What is the IUPAC name of 4,5-dimethyl-2-oct-1-ynylaniline?
The IUPAC name of 4,5-dimethyl-2-oct-1-ynylaniline (CID 86095171) is 4,5-dimethyl-2-oct-1-ynylaniline.
What is the SMILES notation for 4,5-dimethyl-2-oct-1-ynylaniline?
The canonical SMILES for 4,5-dimethyl-2-oct-1-ynylaniline is CCCCCCC#Cc1cc(C)c(C)cc1N.
What is the InChIKey of 4,5-dimethyl-2-oct-1-ynylaniline?
The InChIKey is JDFJUVBFIFHYJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N/c1-4-5-6-7-8-9-10-15-11-13(2)14(3)12-16(15)17/h11-12H,4-8,17H2,1-3H3.
What are the key properties of 4,5-dimethyl-2-oct-1-ynylaniline?
4,5-dimethyl-2-oct-1-ynylaniline has a molecular weight of 229.37 g/mol, XLogP of 4.21, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethyl-2-oct-1-ynylaniline is sourced from PubChem (CID 86095171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).