2-benzyl-N-hept-6-enylaniline

C20H25N — CID 107006464

IUPAC2-benzyl-N-hept-6-enylaniline
SMILESC=CCCCCCNc1ccccc1Cc1ccccc1
InChIInChI=1S/C20H25N/c1-2-3-4-5-11-16-21-20-15-10-9-14-19(20)17-18-12-7-6-8-13-18/h2,6-10,12-15,21H,1,3-5,11,16-17H2
InChIKeyCSOVIWDDWUVVMD-UHFFFAOYSA-N
MW279.43 g/mol
LogP5.44
Rot. Bonds9

About 2-benzyl-N-hept-6-enylaniline

2-benzyl-N-hept-6-enylaniline (PubChem CID 107006464) has the molecular formula C20H25N and a molecular weight of 279.43 g/mol. Its IUPAC name is 2-benzyl-N-hept-6-enylaniline.

Molecular Properties

Compound Name2-benzyl-N-hept-6-enylaniline
PubChem CID107006464
Molecular FormulaC20H25N
Molecular Weight279.43 g/mol
Exact Mass279.20
IUPAC Name2-benzyl-N-hept-6-enylaniline
SMILESC=CCCCCCNc1ccccc1Cc1ccccc1
InChIInChI=1S/C20H25N/c1-2-3-4-5-11-16-21-20-15-10-9-14-19(20)17-18-12-7-6-8-13-18/h2,6-10,12-15,21H,1,3-5,11,16-17H2
InChIKeyCSOVIWDDWUVVMD-UHFFFAOYSA-N
XLogP5.44
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500279.43
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-benzyl-N-(3-fluoropropyl)aniline
CID 81106198
N-oct-7-enylaniline
CID 101291024
4-(2-benzylanilino)butanenitrile
CID 28578029
2-benzyl-N-(3-methylsulfanylpropyl)aniline
CID 28534154
2-benzyl-N-(3,3,3-trifluoropropyl)aniline
CID 64554179
2-hept-6-enyl-N-methylaniline
CID 166715276
methyl 4-(2-benzylanilino)butanoate
CID 43377876
hept-6-enylbenzene
CID 15608161
2-benzyl-N-pent-3-ynylaniline
CID 104806026
1-N-(2-hept-6-enylphenyl)-3-N-[3-(methylamino)propyl]butane-1,3-diamine
CID 166715240
2-benzyl-N-[2-(4-methylphenyl)ethyl]aniline
CID 22457026
2-benzyl-N-(2,3-dichloroprop-2-enyl)aniline
CID 79167147

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-N-hept-6-enylaniline?
The IUPAC name of 2-benzyl-N-hept-6-enylaniline (CID 107006464) is 2-benzyl-N-hept-6-enylaniline.
What is the SMILES notation for 2-benzyl-N-hept-6-enylaniline?
The canonical SMILES for 2-benzyl-N-hept-6-enylaniline is C=CCCCCCNc1ccccc1Cc1ccccc1.
What is the InChIKey of 2-benzyl-N-hept-6-enylaniline?
The InChIKey is CSOVIWDDWUVVMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N/c1-2-3-4-5-11-16-21-20-15-10-9-14-19(20)17-18-12-7-6-8-13-18/h2,6-10,12-15,21H,1,3-5,11,16-17H2.
What are the key properties of 2-benzyl-N-hept-6-enylaniline?
2-benzyl-N-hept-6-enylaniline has a molecular weight of 279.43 g/mol, XLogP of 5.44, 9 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-N-hept-6-enylaniline is sourced from PubChem (CID 107006464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).