N-benzyl-4-chloro-N-prop-2-enylaniline

C16H16ClN — CID 11973984

IUPACN-benzyl-4-chloro-N-prop-2-enylaniline
SMILESC=CCN(Cc1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C16H16ClN/c1-2-12-18(13-14-6-4-3-5-7-14)16-10-8-15(17)9-11-16/h2-11H,1,12-13H2
InChIKeyWRSDBEKLYGBIFJ-UHFFFAOYSA-N
MW257.76 g/mol
LogP4.53
Rot. Bonds5

About N-benzyl-4-chloro-N-prop-2-enylaniline

N-benzyl-4-chloro-N-prop-2-enylaniline (PubChem CID 11973984) has the molecular formula C16H16ClN and a molecular weight of 257.76 g/mol. Its IUPAC name is N-benzyl-4-chloro-N-prop-2-enylaniline.

Molecular Properties

Compound NameN-benzyl-4-chloro-N-prop-2-enylaniline
PubChem CID11973984
Molecular FormulaC16H16ClN
Molecular Weight257.76 g/mol
Exact Mass257.10
IUPAC NameN-benzyl-4-chloro-N-prop-2-enylaniline
SMILESC=CCN(Cc1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C16H16ClN/c1-2-12-18(13-14-6-4-3-5-7-14)16-10-8-15(17)9-11-16/h2-11H,1,12-13H2
InChIKeyWRSDBEKLYGBIFJ-UHFFFAOYSA-N
XLogP4.53
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.76
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-chloro-N-prop-2-enylaniline?
The IUPAC name of N-benzyl-4-chloro-N-prop-2-enylaniline (CID 11973984) is N-benzyl-4-chloro-N-prop-2-enylaniline.
What is the SMILES notation for N-benzyl-4-chloro-N-prop-2-enylaniline?
The canonical SMILES for N-benzyl-4-chloro-N-prop-2-enylaniline is C=CCN(Cc1ccccc1)c1ccc(Cl)cc1.
What is the InChIKey of N-benzyl-4-chloro-N-prop-2-enylaniline?
The InChIKey is WRSDBEKLYGBIFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN/c1-2-12-18(13-14-6-4-3-5-7-14)16-10-8-15(17)9-11-16/h2-11H,1,12-13H2.
What are the key properties of N-benzyl-4-chloro-N-prop-2-enylaniline?
N-benzyl-4-chloro-N-prop-2-enylaniline has a molecular weight of 257.76 g/mol, XLogP of 4.53, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-chloro-N-prop-2-enylaniline is sourced from PubChem (CID 11973984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).