4-amino-3-dec-1-ynylbenzonitrile

C17H22N2 — CID 66988799

IUPAC4-amino-3-dec-1-ynylbenzonitrile
SMILESCCCCCCCCC#Cc1cc(C#N)ccc1N
InChIInChI=1S/C17H22N2/c1-2-3-4-5-6-7-8-9-10-16-13-15(14-18)11-12-17(16)19/h11-13H,2-8,19H2,1H3
InChIKeyURPUSRNIRSKLOQ-UHFFFAOYSA-N
MW254.38 g/mol
LogP4.24
Rot. Bonds6

About 4-amino-3-dec-1-ynylbenzonitrile

4-amino-3-dec-1-ynylbenzonitrile (PubChem CID 66988799) has the molecular formula C17H22N2 and a molecular weight of 254.38 g/mol. Its IUPAC name is 4-amino-3-dec-1-ynylbenzonitrile.

Molecular Properties

Compound Name4-amino-3-dec-1-ynylbenzonitrile
PubChem CID66988799
Molecular FormulaC17H22N2
Molecular Weight254.38 g/mol
Exact Mass254.18
IUPAC Name4-amino-3-dec-1-ynylbenzonitrile
SMILESCCCCCCCCC#Cc1cc(C#N)ccc1N
InChIInChI=1S/C17H22N2/c1-2-3-4-5-6-7-8-9-10-16-13-15(14-18)11-12-17(16)19/h11-13H,2-8,19H2,1H3
InChIKeyURPUSRNIRSKLOQ-UHFFFAOYSA-N
XLogP4.24
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.38
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

4-amino-3-(4-ethoxybut-1-ynyl)benzonitrile
CID 154404154
4,5-dimethyl-2-oct-1-ynylaniline
CID 86095171
4,5-bis(hept-1-ynyl)benzene-1,2-dicarbonitrile
CID 10591528
2-hex-1-ynyl-4-nitroaniline
CID 86100678
4-amino-3-butylbenzonitrile
CID 165437908
3-hex-1-ynylbenzonitrile
CID 86099197
2-[2-(2-hept-1-ynylphenyl)ethynyl]benzonitrile
CID 11077353
1,2-bis(oct-1-ynyl)benzene
CID 11087701
4-hexylbenzene-1,3-dicarbonitrile
CID 54303199
2,4-dichloro-6-dec-1-ynylaniline
CID 102575189
4-methyl-2-pent-1-ynylaniline
CID 123287058
1-chloro-4-dodec-1-ynylbenzene
CID 146003040

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-dec-1-ynylbenzonitrile?
The IUPAC name of 4-amino-3-dec-1-ynylbenzonitrile (CID 66988799) is 4-amino-3-dec-1-ynylbenzonitrile.
What is the SMILES notation for 4-amino-3-dec-1-ynylbenzonitrile?
The canonical SMILES for 4-amino-3-dec-1-ynylbenzonitrile is CCCCCCCCC#Cc1cc(C#N)ccc1N.
What is the InChIKey of 4-amino-3-dec-1-ynylbenzonitrile?
The InChIKey is URPUSRNIRSKLOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2/c1-2-3-4-5-6-7-8-9-10-16-13-15(14-18)11-12-17(16)19/h11-13H,2-8,19H2,1H3.
What are the key properties of 4-amino-3-dec-1-ynylbenzonitrile?
4-amino-3-dec-1-ynylbenzonitrile has a molecular weight of 254.38 g/mol, XLogP of 4.24, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-dec-1-ynylbenzonitrile is sourced from PubChem (CID 66988799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).