2-benzyl-N-pent-3-ynylaniline

C18H19N — CID 104806026

IUPAC2-benzyl-N-pent-3-ynylaniline
SMILESCC#CCCNc1ccccc1Cc1ccccc1
InChIInChI=1S/C18H19N/c1-2-3-9-14-19-18-13-8-7-12-17(18)15-16-10-5-4-6-11-16/h4-8,10-13,19H,9,14-15H2,1H3
InChIKeyVBJMUGPIKMFDNN-UHFFFAOYSA-N
MW249.36 g/mol
LogP4.10
Rot. Bonds5

About 2-benzyl-N-pent-3-ynylaniline

2-benzyl-N-pent-3-ynylaniline (PubChem CID 104806026) has the molecular formula C18H19N and a molecular weight of 249.36 g/mol. Its IUPAC name is 2-benzyl-N-pent-3-ynylaniline.

Molecular Properties

Compound Name2-benzyl-N-pent-3-ynylaniline
PubChem CID104806026
Molecular FormulaC18H19N
Molecular Weight249.36 g/mol
Exact Mass249.15
IUPAC Name2-benzyl-N-pent-3-ynylaniline
SMILESCC#CCCNc1ccccc1Cc1ccccc1
InChIInChI=1S/C18H19N/c1-2-3-9-14-19-18-13-8-7-12-17(18)15-16-10-5-4-6-11-16/h4-8,10-13,19H,9,14-15H2,1H3
InChIKeyVBJMUGPIKMFDNN-UHFFFAOYSA-N
XLogP4.10
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.36
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-ethyl-N-pent-3-ynylaniline
CID 104744087
4-(2-benzylanilino)butanenitrile
CID 28578029
2-benzyl-N-(3-fluoropropyl)aniline
CID 81106198
2-benzyl-N-[2-(4-methylphenyl)ethyl]aniline
CID 22457026
2-benzyl-N-(3-methylsulfanylpropyl)aniline
CID 28534154
2-methoxy-N-pent-3-ynylaniline
CID 104744047
2-benzyl-N-(3,3,3-trifluoropropyl)aniline
CID 64554179
1-(2-benzylanilino)propan-2-ol
CID 60884761
(2S)-1-N-(2-benzylphenyl)propane-1,2-diamine
CID 112736608
methyl 4-(2-benzylanilino)butanoate
CID 43377876
2-benzyl-N-(2-pyrrolidin-1-ylethyl)aniline
CID 11437461
2-benzyl-N-hept-6-enylaniline
CID 107006464

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-N-pent-3-ynylaniline?
The IUPAC name of 2-benzyl-N-pent-3-ynylaniline (CID 104806026) is 2-benzyl-N-pent-3-ynylaniline.
What is the SMILES notation for 2-benzyl-N-pent-3-ynylaniline?
The canonical SMILES for 2-benzyl-N-pent-3-ynylaniline is CC#CCCNc1ccccc1Cc1ccccc1.
What is the InChIKey of 2-benzyl-N-pent-3-ynylaniline?
The InChIKey is VBJMUGPIKMFDNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N/c1-2-3-9-14-19-18-13-8-7-12-17(18)15-16-10-5-4-6-11-16/h4-8,10-13,19H,9,14-15H2,1H3.
What are the key properties of 2-benzyl-N-pent-3-ynylaniline?
2-benzyl-N-pent-3-ynylaniline has a molecular weight of 249.36 g/mol, XLogP of 4.10, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-N-pent-3-ynylaniline is sourced from PubChem (CID 104806026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).