N,N,4-trimethyl-2-oct-1-ynylaniline

C17H25N — CID 11564991

IUPACN,N,4-trimethyl-2-oct-1-ynylaniline
SMILESCCCCCCC#Cc1cc(C)ccc1N(C)C
InChIInChI=1S/C17H25N/c1-5-6-7-8-9-10-11-16-14-15(2)12-13-17(16)18(3)4/h12-14H,5-9H2,1-4H3
InChIKeyZFCRICUBUPMPJY-UHFFFAOYSA-N
MW243.39 g/mol
LogP4.38
Rot. Bonds5

About N,N,4-trimethyl-2-oct-1-ynylaniline

N,N,4-trimethyl-2-oct-1-ynylaniline (PubChem CID 11564991) has the molecular formula C17H25N and a molecular weight of 243.39 g/mol. Its IUPAC name is N,N,4-trimethyl-2-oct-1-ynylaniline.

Molecular Properties

Compound NameN,N,4-trimethyl-2-oct-1-ynylaniline
PubChem CID11564991
Molecular FormulaC17H25N
Molecular Weight243.39 g/mol
Exact Mass243.20
IUPAC NameN,N,4-trimethyl-2-oct-1-ynylaniline
SMILESCCCCCCC#Cc1cc(C)ccc1N(C)C
InChIInChI=1S/C17H25N/c1-5-6-7-8-9-10-11-16-14-15(2)12-13-17(16)18(3)4/h12-14H,5-9H2,1-4H3
InChIKeyZFCRICUBUPMPJY-UHFFFAOYSA-N
XLogP4.38
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.39
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze N,N,4-trimethyl-2-oct-1-ynylaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,4-dimethyl-1-non-1-ynylbenzene
CID 146003256
2-dodeca-1,3-diynyl-N,N-dimethylaniline
CID 53247750
1,2-bis(oct-1-ynyl)benzene
CID 11087701
2-hex-1-ynyl-N,4-dimethylaniline
CID 135086230
1,2,4-trimethyl-5-oct-1-ynylbenzene
CID 146003804
1-hept-1-ynyl-2,3-dimethylbenzene
CID 146003227
2-(4-chlorobut-1-ynyl)-1-hexoxy-4-methylbenzene
CID 54860599
2-(4-chlorobut-1-ynyl)-1-heptoxy-4-methylbenzene
CID 60800464
4,5-dimethyl-2-oct-1-ynylaniline
CID 86095171
4-methyl-2-pent-1-ynylaniline
CID 123287058
4,5-bis(hept-1-ynyl)benzene-1,2-dicarbonitrile
CID 10591528
1,4-bis(hexadec-1-ynyl)-2-methylnaphthalene
CID 169050282

Frequently Asked Questions

What is the IUPAC name of N,N,4-trimethyl-2-oct-1-ynylaniline?
The IUPAC name of N,N,4-trimethyl-2-oct-1-ynylaniline (CID 11564991) is N,N,4-trimethyl-2-oct-1-ynylaniline.
What is the SMILES notation for N,N,4-trimethyl-2-oct-1-ynylaniline?
The canonical SMILES for N,N,4-trimethyl-2-oct-1-ynylaniline is CCCCCCC#Cc1cc(C)ccc1N(C)C.
What is the InChIKey of N,N,4-trimethyl-2-oct-1-ynylaniline?
The InChIKey is ZFCRICUBUPMPJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N/c1-5-6-7-8-9-10-11-16-14-15(2)12-13-17(16)18(3)4/h12-14H,5-9H2,1-4H3.
What are the key properties of N,N,4-trimethyl-2-oct-1-ynylaniline?
N,N,4-trimethyl-2-oct-1-ynylaniline has a molecular weight of 243.39 g/mol, XLogP of 4.38, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N,N,4-trimethyl-2-oct-1-ynylaniline is sourced from PubChem (CID 11564991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).